GENERAL INFO

Title: h2o2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Naeem, Muhammad Saad
Formula: H2O2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -151.532084644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0077 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8865 -11.2070 -12.5551 3.4785 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -151.532084644 Eh
Zero-point correction 0.025688 Eh
Thermal correction to Energy 0.028580 Eh
Thermal correction to Enthalpy 0.029524 Eh
Thermal correction to Gibbs Free Energy 0.004187 Eh
Sum of electronic and zero-point Energies -151.506397 Eh
Sum of electronic and thermal Energies -151.503505 Eh
Sum of electronic and thermal Enthalpies -151.502561 Eh
Sum of electronic and thermal Free Energies -151.527898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0077 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8865 -11.2070 -12.5551 3.4785 0.0000 0.0000

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