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Asam asetat :
HO
O
acetic acid
HF------------ GAMESS Interface ------------
Etanol :
HO
ethanol
Transisi :
OH
H3C OH
OC2H5
Etil asetat :
O
O
ethyl acetat
Water :
O
H H
water
H= produk reaktan
= - 238300.5185 Kcal/mol (-238300.0338 Kcal/mol)
= - 0.4847 Kcal/mol. (eksoterm)
SENYAWA TOTAL ENEGRI (DFT) TOTAL ENERGI (H)
Asam Asetat -142879.421459 Kcal/mol -239569.301 Kcal/mol
Etanol -96689.888053 Kcal/mol -239569.301 Kcal/mol
Transisi -239576.571482 Kcal/mol -239576.571482 Kcal/mol
Etil Asetat -191916.429571 Kcal/mol -239567.413 Kcal/mol
Aquades -47650.983655 Kcal/mol -239567.413 Kcal/mol
H
H = produk reaktan
= -239567.413 Kcal/mol (-239569.301 Kcal/mol)
= 1.888 Kcal/mol (endoterm)