GENERAL INFO

Title: H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -76.4202716110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0460 0.0000 -1.4331 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9633 -7.2547 -7.3825 0.0000 2.6599 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4202716110 Eh
Zero-point correction 0.020424 Eh
Thermal correction to Energy 0.023260 Eh
Thermal correction to Enthalpy 0.024204 Eh
Thermal correction to Gibbs Free Energy 0.002067 Eh
Sum of electronic and zero-point Energies -76.399847 Eh
Sum of electronic and thermal Energies -76.397012 Eh
Sum of electronic and thermal Enthalpies -76.396068 Eh
Sum of electronic and thermal Free Energies -76.418205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0460 0.0000 -1.4331 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9633 -7.2547 -7.3825 0.0000 2.6599 0.0000

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