GENERAL INFO

Title: /NLE H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -76.4135204481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2889 1.5498 -0.9595 2.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1088 -5.0986 -6.6163 -1.1812 0.8769 -1.1309

JOB |

Energies

Energy Value Units
SCF Done: -76.4135204481 Eh
Zero-point correction 0.020942 Eh
Thermal correction to Energy 0.023777 Eh
Thermal correction to Enthalpy 0.024721 Eh
Thermal correction to Gibbs Free Energy 0.002613 Eh
Sum of electronic and zero-point Energies -76.392579 Eh
Sum of electronic and thermal Energies -76.389744 Eh
Sum of electronic and thermal Enthalpies -76.388800 Eh
Sum of electronic and thermal Free Energies -76.410908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2889 1.5498 -0.9595 2.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1088 -5.0986 -6.6163 -1.1812 0.8769 -1.1309

Report data Creative Commons License
This HTML file Creative Commons License