GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/AcOH AcOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23638
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -229.024496662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4024 -1.9878 0.2526 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9167 -26.9661 -18.9113 -2.0042 2.4996 1.1586

JOB |

Energies

Energy Value Units
SCF Done: -229.024496662 Eh
Zero-point correction 0.062324 Eh
Thermal correction to Energy 0.066940 Eh
Thermal correction to Enthalpy 0.067884 Eh
Thermal correction to Gibbs Free Energy 0.034711 Eh
Sum of electronic and zero-point Energies -228.962172 Eh
Sum of electronic and thermal Energies -228.957557 Eh
Sum of electronic and thermal Enthalpies -228.956612 Eh
Sum of electronic and thermal Free Energies -228.989786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4024 -1.9878 0.2526 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9167 -26.9661 -18.9113 -2.0042 2.4996 1.1586

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