Asam Asetat + etanol Etil Asetat + Air

CH3COOH + CH3CH2OH CH3COOC2H5 + H2O

atau
CH3COOH + C2H5OH CH3COOC2H5 + H2O

Asam asetat :

HO

O
acetic acid
HF------------ GAMESS Interface ------------

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

Finish @ energy = -142151.437163 Kcal/mol (-226.532922 Hartrees)

DFT------------ GAMESS Interface ------------

GAMESS Job: Minimize (Energy/Geometry) B3LYP/3-21G
Finish @ energy = -142879.421459 Kcal/mol (-227.69304 Hartrees)

Etanol :

HO
ethanol
HF------------ GAMESS Interface ------------

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

Finish @ energy = -96148.596633 Kcal/mol (-153.222669 Hartrees)

DFT------------ GAMESS Interface ------------

GAMESS Job: Minimize (Energy/Geometry) B3LYP/3-21G
Finish @ energy = -96689.888053 Kcal/mol (-154.085272 Hartrees)

Transisi :
OH

H3C OH

OC2H5

HF------------ GAMESS Interface ------------

GAMESS Job: Minimize (Energy/Geometry) ROHF/3-21G
Finish @ energy = -238311.121593 Kcal/mol (-379.77326 Hartrees)

DFT------------ GAMESS Interface ------------

GAMESS Job: Minimize (Energy/Geometry) B3LYP/3-21G
Finish @ energy = -239576.571482 Kcal/mol (-381.789885 Hartrees)

Etil asetat :
O

O
ethyl acetat
HF ------------ GAMESS Interface ------------

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

Finish @ energy = -190869.651861 Kcal/mol (-304.170403 Hartrees)

DFT------------ GAMESS Interface ------------

GAMESS Job: Minimize (Energy/Geometry) B3LYP/3-21G
Finish @ energy = -191916.429571 Kcal/mol (-305.838551 Hartrees)

Water :

O
H H
water

HF------------ GAMESS Interface ------------

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

Finish @ energy = -47430.866619 Kcal/mol (-75.58596 Hartrees)

DFT------------ GAMESS Interface ------------

GAMESS Job: Minimize (Energy/Geometry) B3LYP/3-21G
Finish @ energy = -47650.983655 Kcal/mol (-75.936739 Hartrees)
SENYAWA TOTAL ENEGRI (HF) TOTAL ENERGI (H)
Asam Asetat -142151.437163 Kcal/mol -238300.0338 Kcal/mol
Etanol -96148.596633 Kcal/mol -238300.0338 Kcal/mol
Transisi -238311.121593 Kcal/mol -238311.121593 Kcal/mol
Etil Asetat -190869.651861 Kcal/mol -238300.5185 Kcal/mol
Aquades -47430.866619 Kcal/mol -238300.5185 Kcal/mol
 E

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)