GENERAL INFO

Title: /Water/EG_LG_water och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32769
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3O
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: -115.272468503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 -4.9342 4.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3242 -16.3229 -21.0859 -0.0004 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -115.272468503 Eh
Zero-point correction 0.038095 Eh
Thermal correction to Energy 0.040990 Eh
Thermal correction to Enthalpy 0.041934 Eh
Thermal correction to Gibbs Free Energy 0.015801 Eh
Sum of electronic and zero-point Energies -115.234374 Eh
Sum of electronic and thermal Energies -115.231479 Eh
Sum of electronic and thermal Enthalpies -115.230535 Eh
Sum of electronic and thermal Free Energies -115.256667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 -4.9342 4.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3242 -16.3229 -21.0859 -0.0004 0.0002 0.0002

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