GENERAL INFO

Title: H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193466
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: H 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 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 (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: -76.4231761204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.6888 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8634 -4.1287 -6.3880 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4231761204 Eh
Zero-point correction 0.021471 Eh
Thermal correction to Energy 0.024306 Eh
Thermal correction to Enthalpy 0.025251 Eh
Thermal correction to Gibbs Free Energy 0.003823 Eh
Sum of electronic and zero-point Energies -76.401706 Eh
Sum of electronic and thermal Energies -76.398870 Eh
Sum of electronic and thermal Enthalpies -76.397925 Eh
Sum of electronic and thermal Free Energies -76.419353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.6888 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8634 -4.1287 -6.3880 0.0000 0.0000 0.0000

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