GENERAL INFO

Title: H2O2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: H2O2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -151.561812656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3915 2.5268 1.4174 2.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6994 -0.0198 -11.7693 -8.5965 -1.4605 3.1175

JOB |

Energies

Energy Value Units
SCF Done: -151.561812656 Eh
Zero-point correction 0.026099 Eh
Thermal correction to Energy 0.029306 Eh
Thermal correction to Enthalpy 0.030250 Eh
Thermal correction to Gibbs Free Energy 0.003801 Eh
Sum of electronic and zero-point Energies -151.535714 Eh
Sum of electronic and thermal Energies -151.532507 Eh
Sum of electronic and thermal Enthalpies -151.531563 Eh
Sum of electronic and thermal Free Energies -151.558011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3915 2.5268 1.4174 2.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6994 -0.0198 -11.7693 -8.5965 -1.4605 3.1175

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