GENERAL INFO

Title: h2o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248732
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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 Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -76.2750969250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8892 2.2100 -0.0004 2.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8440 -9.8859 -7.0464 -0.3960 -0.0007 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.2750969250 Eh
Zero-point correction 0.021391 Eh
Thermal correction to Energy 0.024226 Eh
Thermal correction to Enthalpy 0.025170 Eh
Thermal correction to Gibbs Free Energy 0.003075 Eh
Sum of electronic and zero-point Energies -76.253706 Eh
Sum of electronic and thermal Energies -76.250871 Eh
Sum of electronic and thermal Enthalpies -76.249926 Eh
Sum of electronic and thermal Free Energies -76.272022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8892 2.2100 -0.0004 2.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8440 -9.8859 -7.0464 -0.3960 -0.0007 -0.0000

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