GENERAL INFO

Title: acetic_acid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248733
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -228.651093739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6804 -2.2279 -0.0002 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8376 -28.4276 -22.5576 2.6267 -0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -228.651093739 Eh
Zero-point correction 0.061428 Eh
Thermal correction to Energy 0.065995 Eh
Thermal correction to Enthalpy 0.066939 Eh
Thermal correction to Gibbs Free Energy 0.034294 Eh
Sum of electronic and zero-point Energies -228.589666 Eh
Sum of electronic and thermal Energies -228.585099 Eh
Sum of electronic and thermal Enthalpies -228.584155 Eh
Sum of electronic and thermal Free Energies -228.616799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6804 -2.2279 -0.0002 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8376 -28.4276 -22.5576 2.6267 -0.0007 -0.0003

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