GENERAL INFO

Title: /Water/EG_LG_water och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32770
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O
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: -1 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: -154.601557933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 0.0424 -4.8066 4.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9013 -23.3167 -28.0474 -0.5049 -0.3446 -0.1943

JOB |

Energies

Energy Value Units
SCF Done: -154.601557933 Eh
Zero-point correction 0.066916 Eh
Thermal correction to Energy 0.070663 Eh
Thermal correction to Enthalpy 0.071607 Eh
Thermal correction to Gibbs Free Energy 0.041986 Eh
Sum of electronic and zero-point Energies -154.534642 Eh
Sum of electronic and thermal Energies -154.530895 Eh
Sum of electronic and thermal Enthalpies -154.529951 Eh
Sum of electronic and thermal Free Energies -154.559572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 0.0424 -4.8066 4.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9013 -23.3167 -28.0474 -0.5049 -0.3446 -0.1943

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