GENERAL INFO

Title: h2o
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79271
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
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

JOB |

Energies

Energy Value Units
SCF Done: -76.4070318956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0868 -0.0000 2.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2507 -6.0503 -7.1999 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4070318956 Eh
Zero-point correction 0.021137 Eh
Thermal correction to Energy 0.023972 Eh
Thermal correction to Enthalpy 0.024916 Eh
Thermal correction to Gibbs Free Energy 0.003471 Eh
Sum of electronic and zero-point Energies -76.385895 Eh
Sum of electronic and thermal Energies -76.383060 Eh
Sum of electronic and thermal Enthalpies -76.382116 Eh
Sum of electronic and thermal Free Energies -76.403561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0868 0.0000 2.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2507 -6.0503 -7.1999 0.0000 0.0000 0.0000

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