GENERAL INFO

Title: ch3cooch3_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35159
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6O2
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: -268.478302679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7655 -0.5924 0.0056 2.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5498 -23.0044 -29.2629 -3.2574 0.0094 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -268.478302679 Eh
Zero-point correction 0.089160 Eh
Thermal correction to Energy 0.095362 Eh
Thermal correction to Enthalpy 0.096306 Eh
Thermal correction to Gibbs Free Energy 0.058503 Eh
Sum of electronic and zero-point Energies -268.389142 Eh
Sum of electronic and thermal Energies -268.382941 Eh
Sum of electronic and thermal Enthalpies -268.381996 Eh
Sum of electronic and thermal Free Energies -268.419800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7655 -0.5924 0.0056 2.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5498 -23.0044 -29.2629 -3.2574 0.0094 -0.0074

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