GENERAL INFO

Title: /opt Acetic_acid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -229.084611091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5706 -1.4729 0.0001 1.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6646 -27.7530 -22.6709 -2.1469 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -229.084611091 Eh
Zero-point correction 0.062036 Eh
Thermal correction to Energy 0.066622 Eh
Thermal correction to Enthalpy 0.067566 Eh
Thermal correction to Gibbs Free Energy 0.034659 Eh
Sum of electronic and zero-point Energies -229.022575 Eh
Sum of electronic and thermal Energies -229.017989 Eh
Sum of electronic and thermal Enthalpies -229.017045 Eh
Sum of electronic and thermal Free Energies -229.049952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5706 -1.4729 0.0001 1.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6646 -27.7530 -22.6709 -2.1469 -0.0001 -0.0001

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