GENERAL INFO

Title: 000000784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -151.388301503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.3527 0.0790 1.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9790 -11.9906 -9.0641 -0.2345 -4.0132 0.1715

JOB |

Energies

Energy Value Units
SCF Done: -151.388310210 Eh
Zero-point correction 0.024197 Eh
Thermal correction to Energy 0.027690 Eh
Thermal correction to Enthalpy 0.028634 Eh
Thermal correction to Gibbs Free Energy 0.001456 Eh
Sum of electronic and zero-point Energies -151.364113 Eh
Sum of electronic and thermal Energies -151.360620 Eh
Sum of electronic and thermal Enthalpies -151.359676 Eh
Sum of electronic and thermal Free Energies -151.386854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 1.3550 1.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0737 -9.9594 -12.5615 -4.1333 0.0001 0.0000

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