GENERAL INFO

Title: h2o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2735
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: H2O
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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -76.4011520359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.6936 2.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3473 -3.8706 -6.2921 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4011520359 Eh
Zero-point correction 0.021164 Eh
Thermal correction to Energy 0.024000 Eh
Thermal correction to Enthalpy 0.024944 Eh
Thermal correction to Gibbs Free Energy 0.003527 Eh
Sum of electronic and zero-point Energies -76.379988 Eh
Sum of electronic and thermal Energies -76.377152 Eh
Sum of electronic and thermal Enthalpies -76.376208 Eh
Sum of electronic and thermal Free Energies -76.397625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.6936 2.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3473 -3.8706 -6.2921 0.0000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License