GENERAL INFO

Title: 000183145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 2 P 1
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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -491.498904692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1008 -1.4611 0.0000 1.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7820 -28.1589 -24.3564 0.7310 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -491.498877567 Eh
Zero-point correction 0.004962 Eh
Thermal correction to Energy 0.008235 Eh
Thermal correction to Enthalpy 0.009180 Eh
Thermal correction to Gibbs Free Energy -0.020328 Eh
Sum of electronic and zero-point Energies -491.493916 Eh
Sum of electronic and thermal Energies -491.490642 Eh
Sum of electronic and thermal Enthalpies -491.489698 Eh
Sum of electronic and thermal Free Energies -491.519205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 2.0990 0.0000 2.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8322 -28.5797 -24.3564 0.0017 0.0000 0.0000

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