GENERAL INFO

Title: H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65356
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 353.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -76.4313084929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.3190 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1970 -4.1516 -5.9737 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4313084929 Eh
Zero-point correction 0.021663 Eh
Thermal correction to Energy 0.025028 Eh
Thermal correction to Enthalpy 0.026146 Eh
Thermal correction to Gibbs Free Energy 0.000009 Eh
Sum of electronic and zero-point Energies -76.409645 Eh
Sum of electronic and thermal Energies -76.406280 Eh
Sum of electronic and thermal Enthalpies -76.405162 Eh
Sum of electronic and thermal Free Energies -76.431299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.3190 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1970 -4.1516 -5.9737 0.0000 0.0000 -0.0000

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