GENERAL INFO

Title: ch3cooh_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35157
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -229.141817181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3584 -1.4980 0.0002 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6610 -18.2780 -23.1541 -2.2854 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -229.141817181 Eh
Zero-point correction 0.061830 Eh
Thermal correction to Energy 0.066296 Eh
Thermal correction to Enthalpy 0.067241 Eh
Thermal correction to Gibbs Free Energy 0.035207 Eh
Sum of electronic and zero-point Energies -229.079987 Eh
Sum of electronic and thermal Energies -229.075521 Eh
Sum of electronic and thermal Enthalpies -229.074577 Eh
Sum of electronic and thermal Free Energies -229.106610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3584 -1.4980 0.0002 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6610 -18.2780 -23.1541 -2.2854 0.0005 0.0002

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