GENERAL INFO

Title: H2O2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1159
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -151.547401610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.3401 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8856 -12.5808 -10.8961 1.8320 -0.0000 1.1701

JOB |

Energies

Energy Value Units
SCF Done: -151.547401610 Eh
Zero-point correction 0.026394 Eh
Thermal correction to Energy 0.029621 Eh
Thermal correction to Enthalpy 0.030565 Eh
Thermal correction to Gibbs Free Energy 0.004740 Eh
Sum of electronic and zero-point Energies -151.521008 Eh
Sum of electronic and thermal Energies -151.517781 Eh
Sum of electronic and thermal Enthalpies -151.516837 Eh
Sum of electronic and thermal Free Energies -151.542662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.3401 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8856 -12.5808 -10.8961 1.8320 0.0000 1.1701

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