A.

C2H5COOH

1. Sebelum Minimize Energy

Cartesian Table

No. Atom X(A) Y(A) Z(A)

1. C(1) -1.3919 -0.2799 -1.0347
2. C(2) -0.0549 -0.2799 -1.0347
3. C(3) 0.7036 -0.2799 0.2790
4. O(4) 1.4004 -1.2652 0.3715
5. O(5) 0.6164 0.7035 1.2144
6. H(6) 0.4951 -0.2704 -1.9873
7. H(7) -1.9502 -0.2799 -1.9825
8. H(8) 1.2055 0.4380 1.9405
9. Lp(9) 0.8667 1.1629 0.9202
10. Lp(10) 0.0471 0.6402 1.3935
11. H(11) -1.9377 -0.2894 -0.0797

Coordinates Table

No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd
Atom Length Atom Angle Angle (0) Angle
(A) Atom Type
1. C(1)
2. C(2) C(1) 1.3370
3. C(3) C(2) 1.5170 C(1) 120.0000
4. O(5) C(3) 1.3600 C(2) 124.3000 C(1) -61.0848 Dihedral
5 Lp(9) O(5) 0.6002 C(3) 100.9363 C(2) -66.5472 Dihedral
6. Lp(10) O(5) 0.6001 C(3) 100.9386 Lp(9) 128.5065 Pro-S
7. O(4) C(3) 1.2103 O(5) 124.9655 Lp(9) 112.7970 Dihedral
8. H(6) C(2) 1.1000 C(1) 120.0000 C(3) 120.0000 Pro-R
9. H(7) C(1) 1.1000 C(2) 120.5000 C(3) 180.0000 Dihedral
10. H(8) O(5) 0.9720 C(3) 106.1000 O(4) -0.6330 Dihedral
11. H(11) C(1) 1.1000 H(7) 119.7500 C(2) 119.7500 Pro-R
2. Setelah Minimize Energy dengan metode HF
Cartesian Table

No. Atom X(A) Y(A) Z(A)

1. C(1) -1.3919 -0.2799 -1.0347
2. C(2) -0.0761 -0.2799 -1.0347
3. C(3) 0.7206 0.2887 0.0621
4. O(4) 1.9242 0.3050 0.1098
5. O(5) -0.0465 0.8136 1.0532
6. H(6) 0.5059 -0.6921 -1.8327
7. H(7) -1.9526 -0.6996 -1.8469
8. H(8) 0.4930 1.1752 1.7707
9. H(9) -1.9453 0.1387 -0.2188

Coordinates Table

No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd
Atom Length Atom Angle Angle (0) Angle
(A) Atom Type
1. C(1)
2. C(2) C(1) 1.3370
3. C(3) C(2) 1.5170 C(1) 120.0000
4. O(5) C(3) 1.3600 C(2) 124.3000 C(1) -61.0848 Dihedral
5 O(4) C(3) 1.2103 C(2) 110.7318 O(5) 124.9655 Pro-R
6. H(6) C(2) 1.1000 C(1) 120.0000 C(3) 120.0000 Pro-R
7. H(7) C(1) 1.1000 C(2) 120.5000 C(3) 180.0000 Dihedral
8. H(9) C(1) 1.1000 C(2) 119.7488 H(7) 119.7488 Pro-S
9. H(8) O(5) 0.9720 C(3) 106.1000 O(4) -0.6330 Dihedral

Atom Property
No. Atom Lowdin Lowdin Mulliken Mulliken
Charges Population Charges Population
(GAMESS (GAMESS (GAMESS (GAMESS
Interface) Interface) Interface) Interface)
1. C(1) -0.108554 6.10855 -0.351523 6.35152
2. C(2) -0.192226 6.19223 -0.366887 6.36689
3. C(3) 0.339588 5.66041 0.874289 5.12571
4. O(4) -0.31058 8.31058 -0.61655 8.61655
5. O(5) -0.358567 8.35857 -0.730105 8.73011
6. H(6) 0.119403 0.880597 0.271717 0.728283
7. H(7) 0.107855 0.892145 0.236715 0.763285
8. H(8) 0.280946 0.719054 0.414745 0.585255
9. H(9) 0.122135 0.877865 0.267599 0.732401

------------ GAMESS Interface ------------

Model: Untitled-2

GAMESS Job: Minimize (Energy/Geometry) RHF/3-21G

Charges (Lowdin Charges):
C(1) -0.108554
C(2) -0.192226
C(3) 0.339588
O(4) -0.310580
O(5) -0.358567
H(6) 0.119403
H(7) 0.107855
H(8) 0.280946
H(9) 0.122135
GAMESS Interface: Lowdin Populations (Lowdin Populations):
C(1) 6.108554
C(2) 6.192226
C(3) 5.660412
O(4) 8.310580
O(5) 8.358567
H(6) 0.880597
H(7) 0.892145
H(8) 0.719054
H(9) 0.877865
Charges (Mulliken Charges):
C(1) -0.351523
C(2) -0.366887
C(3) 0.874289
O(4) -0.616550
O(5) -0.730105
H(6) 0.271717
H(7) 0.236715
H(8) 0.414745
H(9) 0.267599
GAMESS Interface: Mulliken Populations (Mulliken Populations):
C(1) 6.351523
C(2) 6.366887
C(3) 5.125711
O(4) 8.616550
O(5) 8.730105
H(6) 0.728283
H(7) 0.763285
 H(8) 0.585255
H(9) 0.732401
GAMESS Interface: Dipole = (1.520584, 1.476327, -0.841112) 2.280172 Debye
GAMESS Interface: Kinetic Energy = 165365.2805 Kcal/Mol
GAMESS Interface: Potential Energy = -331132.8987 Kcal/Mol
GAMESS Interface: Total Energy = -165767.6182 Kcal/Mol
Finish @ energy = -165767.61816 Kcal/Mol (-264.167733 Hartrees)
------------------------------------------

B. C2H5OH

1. Sebelum Minimize Energy

Cartesian Table

No. Atom X(A) Y(A) Z(A)

1. C(1) -3.2639 0.5833 0.0000
2. C(2) -1.9968 0.1425 -0.7016
3. O(3) -4.3512 0.0714 -0.7335
4. H(4) -3.2545 0.2037 1.0441
5. H(5) -3.2860 1.6929 0.0516
6. H(6) -1.9590 0.5312 -1.7454
7. H(7) -1.9274 -0.9688 -0.7459
8. H(8) -1.0928 0.5173 -0.1677
9. H(9) -5.1509 0.3552 -0.2824

Coordinates Table

No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd
Atom Length Atom Angle Angle (0) Angle
(A) Atom Type
1. C(1)
2. C(2) C(1) 1.5140
3. H(6) C(2) 1.1144 C(1) 111.1528
4. H(7) C(2) 1.1144 C(1) 111.1523 H(6) 107.9680 Pro-R
5 H(8) C(2) 1.1148 C(1) 111.0290 H(6) 107.6896 Pro-S
6. H(4) C(1) 1.1110 C(2) 109.2072 H(6) - Dihedral
178.3859
7. H(5) C(1) 1.1110 C(2) 109.2065 H(4) 107.3244 Pro-S
8. O(3) C(1) 1.4080 C(2) 107.4000 H(6) 60.1546 Dihedral
9. H(9) O(3) 0.9610 C(1) 106.9000 C(2) - Dihedral
180.0000

2. Setelah Minimize Energy dengan metode HF

Cartesian Table

No. Atom X(A) Y(A) Z(A)

1. C(1) -3.2639 0.5833 0.0000
2. C(2) -1.9696 0.1331 -0.7167
3. O(3) -4.3866 0.0733 -0.7295
4. H(4) -3.2471 0.2198 1.0432
5. H(5) -3.2782 1.6861 0.0659
6. H(6) -1.9421 0.5124 -1.7402
7. H(7) -1.9111 -0.9563 -0.7616
8. H(8) -1.0828 0.4993 -0.1950
9. H(9) -5.1723 0.4030 -0.2099

Coordinates Table

No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd
Atom Length Atom Angle Angle (0) Angle
(A) Atom Type
1. C(1)
2. C(2) C(1) 1.5140
3. H(6) C(2) 1.1144 C(1) 111.1528
4. H(7) C(2) 1.1144 C(1) 111.1523 H(6) 107.9680 Pro-R
5 H(8) C(2) 1.1148 C(1) 111.0290 H(6) 107.6896 Pro-S
6. H(4) C(1) 1.1110 C(2) 109.2072 H(6) - Dihedral
178.3859
7. H(5) C(1) 1.1110 C(2) 109.2065 H(4) 107.3244 Pro-S
8. O(3) C(1) 1.4080 C(2) 107.4000 H(6) 60.1546 Dihedral
9. H(9) O(3) 0.9610 C(1) 106.9000 C(2) - Dihedral
180.0000

Atom Property
No. Atom Lowdin Lowdin Mulliken Mulliken
Charges Population Charges Population
(GAMESS (GAMESS (GAMESS (GAMESS
 Interface) Interface) Interface) Interface)
1. C(1) 0.082809 5.91719 0.044473 5.95553
2. C(2) -0.031136 6.03114 -0.1082 6.1082
3. O(3) -0.125019 8.12502 -0.189158 8.18916
4. H(4) -0.014612 1.01461 0.014007 0.985993
5. H(5) -0.014611 1.01461 0.014008 0.985992
6. H(6) 0.010285 0.989715 0.037427 0.962573
7. H(7) 0.010287 0.989713 0.03743 0.96257
8. H(8) 0.008291 0.991709 0.033883 0.966117
9. H(9) 0.073706 0.926294 0.11613 0.88387

------------ GAMESS Interface ------------

Model: Untitled-3

GAMESS Job: Minimize (Energy/Geometry) RHF/STO-2G

Charges (Lowdin Charges):
C(1) 0.082809
C(2) -0.031136
O(3) -0.125019
H(4) -0.014612
H(5) -0.014611
H(6) 0.010285
H(7) 0.010287
H(8) 0.008291
H(9) 0.073706
GAMESS Interface: Lowdin Populations (Lowdin Populations):
C(1) 5.917191
C(2) 6.031136
O(3) 8.125019
H(4) 1.014612
H(5) 1.014611
H(6) 0.989715
H(7) 0.989713
H(8) 0.991709
H(9) 0.926294
Charges (Mulliken Charges):
C(1) 0.044473
C(2) -0.108200
O(3) -0.189158
H(4) 0.014007
H(5) 0.014008
H(6) 0.037427
 H(7) 0.037430
H(8) 0.033883
H(9) 0.116130
GAMESS Interface: Mulliken Populations (Mulliken Populations):
C(1) 5.955527
C(2) 6.108200
O(3) 8.189158
H(4) 0.985993
H(5) 0.985992
H(6) 0.962573
H(7) 0.962570
H(8) 0.966117
H(9) 0.883870
GAMESS Interface: Dipole = (0.084664, 1.188769, -0.000001) 1.191780 Debye
GAMESS Interface: Kinetic Energy = 90829.5533 Kcal/Mol
GAMESS Interface: Potential Energy = -183498.9585 Kcal/Mol
GAMESS Interface: Total Energy = -92669.4051 Kcal/Mol
Finish @ energy = -92669.405145 Kcal/Mol (-147.678219 Hartrees)
------------------------------------------

C. C5H10O2

1. Sebelum Minimize Energy

Cartesian Table

No. Atom X(A) Y(A) Z(A)

1. C(1) -2.1957 -1.1318 0.3145
2. C(2) -0.6907 -1.1318 0.3145
3. C(3) -0.1850 0.2190 -0.1458
4. C(4) 1.3380 0.2188 -0.1457
5. C(5) 1.8466 1.5776 -0.6088
6. O(6) -0.6907 -1.1318 1.7055
7. O(7) -2.1957 -1.0099 1.7072
8. H(8) 2.9596 1.5866 -0.6118
9. H(9) 1.4797 2.3749 0.0757
10. H(10) 1.4797 1.7910 -1.6377
11. H(11) -2.5649 -2.1538 0.0834
12. H(12) 1.7078 -0.5702 -0.8382
13. H(13) -0.5548 1.0080 0.5467
14. H(14) 1.7078 0.0168 0.8844
15. H(15) -0.5548 0.4210 -1.1760
16. H(16) -0.3218 -1.9190 -0.3773
17. H(17) -2.5649 -0.1654 -0.0905

Coordinates Table

No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd
Atom Length Atom Angle Angle (0) Angle
(A) Atom Type
1. C(1)
2. C(2) C(1) 1.5050
3. O(6) C(2) 1.3910 C(1) 90.0000
4. O(7) C(1) 1.3980 C(2) 90.0000 O(6) 5.0000 Dihedral
5 C(3) C(2) 1.5140 C(1) 109.5100 O(6) 107.7000 Pro-R
6. C(4) C(3) 1.5230 C(2) 109.5000 C(1) 180.0000 Dihedral
7. C(5) C(4) 1.5230 C(3) 109.5000 C(2) 180.0000 Dihedral
8. H(11) C(1) 1.1110 C(2) 109.4100 O(7) 106.7000 Pro-R
9. H(16) C(2) 1.1110 C(1) 109.3900 C(3) 109.3900 Pro-R
10. H(17) C(1) 1.1110 C(2) 109.4100 O(7) 106.7000 Pro-S
11. H(12) C(4) 1.1130 C(3) 109.4100 C(5) 109.4100 Pro-R
12. H(13) C(3) 1.1130 C(2) 109.4100 C(4) 109.4100 Pro-R
13. H(14) C(4) 1.1130 C(3) 109.4100 C(5) 109.4100 Pro-S
14. H(15) C(3) 1.1130 C(2) 109.4100 C(4) 109.4100 Pro-S
15. H(8) C(5) 1.1130 C(4) 110.0000 C(3) 180.0000 Dihedral
16. H(9) C(5) 1.1130 C(4) 110.0000 H(8) 109.0000 Pro-R
17. H(10) C(5) 1.1130 C(4) 110.0000 H(8) 109.0000 Pro-S

2. Setelah Minimize Energy dengan metode HF

Cartesian Table

No. Atom X(A) Y(A) Z(A)

1. C(1) -2.1957 -1.1318 0.3145
2. C(2) -0.6451 -1.1318 0.3145
3. C(3) 0.0702 0.0324 -0.4209
4. C(4) 1.6100 -0.0229 -0.2852
5. C(5) 2.3032 1.1898 -0.9399
6. O(6) -0.7127 -0.9916 1.7705
7. O(7) -2.1417 -1.0047 1.7673
8. H(8) 3.3889 1.1138 -0.8546
9. H(9) 1.9935 2.1217 -0.4626
10. H(10) 2.0548 1.2602 -2.0011
11. H(11) -2.6831 -2.0559 -0.0333
12. H(12) 1.9791 -0.9466 -0.7434
13. H(13) -0.3041 0.9848 -0.0319
14. H(14) 1.8826 -0.0717 0.7740
15. H(15) -0.2073 -0.0064 -1.4795
16. H(16) -0.1969 -2.0944 0.0117
17. H(17) -2.6753 -0.2774 -0.1887

Coordinates Table

No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd
Atom Length Atom Angle Angle (0) Angle
(A) Atom Type
1. C(1)
2. C(2) C(1) 1.5050
3. O(6) C(2) 1.3910 C(1) 90.0000
4. O(7) C(1) 1.3980 C(2) 90.0000 O(6) 5.0000 Dihedral
5 C(3) C(2) 1.5140 C(1) 109.5100 O(6) 107.7000 Pro-R
6. C(4) C(3) 1.5230 C(2) 109.5000 C(1) 180.0000 Dihedral
7. C(5) C(4) 1.5230 C(3) 109.5000 C(2) 180.0000 Dihedral
8. H(11) C(1) 1.1110 C(2) 109.4100 O(7) 106.7000 Pro-R
9. H(16) C(2) 1.1110 C(1) 109.3900 C(3) 109.3900 Pro-R
10. H(17) C(1) 1.1110 C(2) 109.4100 O(7) 106.7000 Pro-S
11. H(12) C(4) 1.1130 C(3) 109.4100 C(5) 109.4100 Pro-R
12. H(13) C(3) 1.1130 C(2) 109.4100 C(4) 109.4100 Pro-R
13. H(14) C(4) 1.1130 C(3) 109.4100 C(5) 109.4100 Pro-S
14. H(15) C(3) 1.1130 C(2) 109.4100 C(4) 109.4100 Pro-S
15. H(8) C(5) 1.1130 C(4) 110.0000 C(3) 180.0000 Dihedral
16. H(9) C(5) 1.1130 C(4) 110.0000 H(8) 109.0000 Pro-R
17. H(10) C(5) 1.1130 C(4) 110.0000 H(8) 109.0000 Pro-S

Atom Property
No. Atom Lowdin Lowdin Mulliken Mulliken
Charges Population Charges Population
(GAMESS (GAMESS (GAMESS (GAMESS
Interface) Interface) Interface) Interface)
1. C(1) 0.082809 5.91719 0.044473 5.95553
2. C(2) -0.031136 6.03114 -0.1082 6.1082
3. O(3) -0.125019 8.12502 -0.189158 8.18916
4. H(4) -0.014612 1.01461 0.014007 0.985993
5. H(5) -0.014611 1.01461 0.014008 0.985992
6. H(6) 0.010285 0.989715 0.037427 0.962573
7. H(7) 0.010287 0.989713 0.03743 0.96257
8. H(8) 0.008291 0.991709 0.033883 0.966117
9. H(9) 0.073706 0.926294 0.11613 0.88387

------------ GAMESS Interface ------------

Model: Untitled-4

GAMESS Job: Minimize (Energy/Geometry) RHF/STO-2G

Charges (Lowdin Charges):
C(1) 0.049323
C(2) 0.082807
C(3) -0.005343
C(4) 0.015374
C(5) -0.023491
O(6) -0.076669
O(7) -0.068953
H(8) 0.007609
H(9) 0.006275
H(10) 0.004675
H(11) 0.002723
H(12) -0.001333
H(13) 0.004259
H(14) 0.003172
H(15) 0.002895
H(16) -0.005062
H(17) 0.001736
GAMESS Interface: Lowdin Populations (Lowdin Populations):
C(1) 5.950677
C(2) 5.917193
C(3) 6.005343
C(4) 5.984626
C(5) 6.023491
O(6) 8.076669
O(7) 8.068953
H(8) 0.992391
H(9) 0.993725
H(10) 0.995325
H(11) 0.997277
H(12) 1.001333
H(13) 0.995741
H(14) 0.996828
H(15) 0.997105
H(16) 1.005062
H(17) 0.998264
Charges (Mulliken Charges):
C(1) 0.008172
C(2) 0.066302
C(3) -0.056656
C(4) -0.038859
C(5) -0.101070
O(6) -0.096288
O(7) -0.090167
H(8) 0.033980
H(9) 0.032609
H(10) 0.030566
H(11) 0.033803
H(12) 0.025510
H(13) 0.032270
H(14) 0.031356
H(15) 0.029405
H(16) 0.026411
H(17) 0.032657
GAMESS Interface: Mulliken Populations (Mulliken Populations):
C(1) 5.991828
C(2) 5.933698
C(3) 6.056656
C(4) 6.038859
C(5) 6.101070
O(6) 8.096288
O(7) 8.090167
H(8) 0.966020
H(9) 0.967391
H(10) 0.969434
H(11) 0.966197
H(12) 0.974490
H(13) 0.967730
H(14) 0.968644
H(15) 0.970595
H(16) 0.973589
H(17) 0.967343
GAMESS Interface: Dipole = (-1.033500, 1.772343, 0.596283) 2.136557 Debye
GAMESS Interface: Kinetic Energy = 203191.6759 Kcal/Mol
 GAMESS Interface: Potential Energy = -410590.7467 Kcal/Mol
GAMESS Interface: Total Energy = -207399.0708 Kcal/Mol
Finish @ energy = -207399.07082 Kcal/Mol (-330.511731 Hartrees)
------------------------------------------
D. H2O

1. Sebelum Minimize Energy

Cartesian Table

No. Atom X(A) Y(A) Z(A)

1. O(1) -0.2396 0.0000 0.3051
2. H(2) 0.7024 0.0000 0.3051
3. H(3) -0.4627 0.0000 -0.6101

Coordinates Table

No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd
Atom Length Atom Angle Angle (0) Angle
(A) Atom Type
1. O(1)
2. H(2) O(1) 0.9420
3. H(3) O(1) 0.9420 H(2) 103.7000

2. Setelah Minimize Energy dengan metode HF

Cartesian Table

No. Atom X(A) Y(A) Z(A)

1. O(1) -0.2396 0.0000 0.3051
2. H(2) 0.7576 0.0000 0.3051
3. H(3) -0.3866 0.0000 -0.6812

Coordinates Table

No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd
 Atom Length Atom Angle Angle (0) Angle
(A) Atom Type
1. O(1)
2. H(2) O(1) 0.9420
3. H(3) O(1) 0.9420 H(2) 103.7000

Atom Property
No. Atom Lowdin Lowdin Mulliken Mulliken
Charges Population Charges Population
(GAMESS (GAMESS (GAMESS (GAMESS
Interface) Interface) Interface) Interface)
1. O(1) -0.135691 8.13569 -0.213987 8.21399
2. H(2) 0.067846 0.932154 0.106994 0.893006
3. H(3) 0.067845 0.932155 0.106993 0.893007

------------ GAMESS Interface ------------

Model: Untitled-5

GAMESS Job: Minimize (Energy/Geometry) RHF/STO-2G

Charges (Lowdin Charges):
O(1) -0.135691
H(2) 0.067846
H(3) 0.067845
GAMESS Interface: Lowdin Populations (Lowdin Populations):
O(1) 8.135691
H(2) 0.932154
H(3) 0.932155
Charges (Mulliken Charges):
O(1) -0.213987
H(2) 0.106994
H(3) 0.106993
GAMESS Interface: Mulliken Populations (Mulliken Populations):
O(1) 8.213987
H(2) 0.893006
H(3) 0.893007
GAMESS Interface: Dipole = (0.000001, 1.440239, 0.000000) 1.440239 Debye
GAMESS Interface: Kinetic Energy = 45011.0783 Kcal/Mol
GAMESS Interface: Potential Energy = -90658.639 Kcal/Mol
GAMESS Interface: Total Energy = -45647.5607 Kcal/Mol
Finish @ energy = -45647.560675 Kcal/Mol (-72.744078 Hartrees)
------------------------------------------