GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32749
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4O
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: -115.764318299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3044 -2.2359 0.0002 2.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1075 -12.2116 -14.0317 2.8147 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -115.764318299 Eh
Zero-point correction 0.051069 Eh
Thermal correction to Energy 0.054427 Eh
Thermal correction to Enthalpy 0.055371 Eh
Thermal correction to Gibbs Free Energy 0.028276 Eh
Sum of electronic and zero-point Energies -115.713250 Eh
Sum of electronic and thermal Energies -115.709891 Eh
Sum of electronic and thermal Enthalpies -115.708947 Eh
Sum of electronic and thermal Free Energies -115.736043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3044 -2.2359 0.0002 2.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1075 -12.2116 -14.0317 2.8147 -0.0003 -0.0001

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