GENERAL INFO

Title: H2O2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193298
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: H 2 O 2
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 C2H 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: -151.520405169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8233 -11.5858 -13.3186 4.3395 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -151.520405169 Eh
Zero-point correction 0.026324 Eh
Thermal correction to Energy 0.029207 Eh
Thermal correction to Enthalpy 0.030151 Eh
Thermal correction to Gibbs Free Energy 0.004867 Eh
Sum of electronic and zero-point Energies -151.494081 Eh
Sum of electronic and thermal Energies -151.491198 Eh
Sum of electronic and thermal Enthalpies -151.490254 Eh
Sum of electronic and thermal Free Energies -151.515538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8233 -11.5858 -13.3186 4.3395 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License