GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3ooh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32748
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4O2
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: -190.922579385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3137 -1.3252 2.5011 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4340 -20.4974 -17.9137 -0.0278 -3.4782 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -190.922579385 Eh
Zero-point correction 0.054520 Eh
Thermal correction to Energy 0.058812 Eh
Thermal correction to Enthalpy 0.059756 Eh
Thermal correction to Gibbs Free Energy 0.029113 Eh
Sum of electronic and zero-point Energies -190.868059 Eh
Sum of electronic and thermal Energies -190.863767 Eh
Sum of electronic and thermal Enthalpies -190.862823 Eh
Sum of electronic and thermal Free Energies -190.893467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3137 -1.3252 2.5011 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4340 -20.4974 -17.9137 -0.0278 -3.4782 0.0205

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