GENERAL INFO

Title: /0_sm H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500866
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): wB97xd
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: -76.3437526385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2878 1.8241 0.0000 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7635 -3.0446 -7.0102 -0.7158 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3437526385 Eh
Zero-point correction 0.021463 Eh
Thermal correction to Energy 0.024298 Eh
Thermal correction to Enthalpy 0.025243 Eh
Thermal correction to Gibbs Free Energy 0.003151 Eh
Sum of electronic and zero-point Energies -76.322290 Eh
Sum of electronic and thermal Energies -76.319454 Eh
Sum of electronic and thermal Enthalpies -76.318510 Eh
Sum of electronic and thermal Free Energies -76.340602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2878 1.8241 0.0000 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7635 -3.0446 -7.0102 -0.7158 -0.0000 0.0000

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