GENERAL INFO

Title: h2o_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67041
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: H2O
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: -76.4603109305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0089 2.8297 2.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9973 -4.1417 -1.8880 0.0007 0.0004 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -76.4603109305 Eh
Zero-point correction 0.021085 Eh
Thermal correction to Energy 0.023920 Eh
Thermal correction to Enthalpy 0.024864 Eh
Thermal correction to Gibbs Free Energy 0.002781 Eh
Sum of electronic and zero-point Energies -76.439226 Eh
Sum of electronic and thermal Energies -76.436391 Eh
Sum of electronic and thermal Enthalpies -76.435447 Eh
Sum of electronic and thermal Free Energies -76.457530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0089 2.8297 2.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9973 -4.1417 -1.8880 0.0007 0.0004 0.0073

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