Академический Документы
Профессиональный Документы
Культура Документы
molecular con el uso del programa Gaussview. Correr el cálculo que corresponde.
A. METANOL
C. FORMAMIDA
D. ACIDO FORMICO
:
Archivo de entrada (imput)
Archivo de salida (output)
Coordenadas cartesianas:
1. AGUA
938593,0.,0.8884249541|H,0.8033865925,0.,-0.3928002522||Version=x86-Wi
n32-G03RevB.01|State=1-A1|HF=-75.9086358|RMSD=1.902e-009|RMSF=1.504e-0
05|Dipole=0.7986926,0.,0.5644601|PG=C02V [C2(O1),SGV(H2)]||@
2. A. Metanol
1|1|UNPC-UNK|FOpt|RHF|4-31G|C1H4O1|PCUSER|26-Apr-2018|0||#
HF/4-31G OP
T TEST||cálculo del
metanol||0,1|C,0.311724887,0.5399231448,0.26203865
51|H,0.2856904166,0.4948297761,1.3366037201|H,1.3434554451,0.56142
3569 6,-0.0650641704|H,-0.185520489,1.4441783246,-0.0650638798|O,-
0.3644031461,-0.6311647629,-0.2033743549|H,-0.3987495426,-
0.6906524269,-1.1517127612||Version=x86-Win32-G03RevB.01|State=1-
A|HF=-114.871522|RMSD=4.197e-009|RMSF=1.350e-
004|Dipole=0.3782234,0.6551037,-0.485732|PG=C01 [X(C1H4O1)]||@
B. Trans dicloroeteno
1|1|UNPC-UNK|FOpt|RHF|4-31G|C2H2Cl2|PCUSER|26-Apr-2018|0||# HF/4-31G O
PT TEST||CALCULO DEL TRANS-DICLOROETENO||0,1|C,-0.5540239404,0.,0.3407
08605|H,-0.6432363208,0.,1.4012581718|C,0.5540239404,0.,-0.340708605|H
,0.6432363208,0.,-1.4012581718|Cl,2.1523110467,0.,0.5165520693|Cl,-2.1
523110467,0.,-0.5165520693||Version=x86-Win32-G03RevB.01|State=1-AG|HF =-
994.7250453|RMSD=6.325e-009|RMSF=2.623e-005|Dipole=0.,0.,0.|PG=C02H
[SGH(C2H2Cl2)]||@
C. Formamida
D. Ácido Fórmico
1|1|UNPC-UNK|FOpt|RHF|4-31G|C1H2O2|PCUSER|26-Apr-2018|0||# HF/4-31G OP
T TEST||CALCULO DEL ACIDO FORMICO||0,1|C,0.1383233504,-
0.0000231883,0.3637482294|H,0.0856582467,0.0000719478,1.4425194565|O,1.1705
600005,0. 0006411858,-0.2348482558|O,-1.0566754327,-0.0005001184,-
0.2559733638|H,-1.8266748914,-0.0009174611,0.3015641247||Version=x86-Win32-
G03RevB.01|State=1-A|HF=-188.4646356|RMSD=4.253e-009|RMSF=5.062e-
005|Dipole=-1.2689096,-0.0008428,1.4411869|PG=C01 [X(C1H2O2)]||@
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------