GENERAL INFO

Title: H2O-OPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): ROPBE
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -76.3924039326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4212 2.0131 0.0000 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9942 2.2925 -7.9735 1.8219 -0.0702 -0.0995

JOB |

Energies

Energy Value Units
SCF Done: -76.3924039326 Eh
Zero-point correction 0.020799 Eh
Thermal correction to Energy 0.023634 Eh
Thermal correction to Enthalpy 0.024578 Eh
Thermal correction to Gibbs Free Energy 0.002466 Eh
Sum of electronic and zero-point Energies -76.371605 Eh
Sum of electronic and thermal Energies -76.368770 Eh
Sum of electronic and thermal Enthalpies -76.367826 Eh
Sum of electronic and thermal Free Energies -76.389938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4212 2.0131 0.0000 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9942 2.2925 -7.9735 1.8219 -0.0702 -0.0995

Report data Creative Commons License
This HTML file Creative Commons License