GENERAL INFO

Title: 000139223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 8 P 4
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: -1965.84995122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.6492 -0.0009 4.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3815 -100.9560 -93.3863 0.0011 0.0017 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1965.84995122 Eh
Zero-point correction 0.031702 Eh
Thermal correction to Energy 0.043909 Eh
Thermal correction to Enthalpy 0.044853 Eh
Thermal correction to Gibbs Free Energy -0.005538 Eh
Sum of electronic and zero-point Energies -1965.818249 Eh
Sum of electronic and thermal Energies -1965.806042 Eh
Sum of electronic and thermal Enthalpies -1965.805098 Eh
Sum of electronic and thermal Free Energies -1965.855489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.6492 0.0009 4.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3815 -101.6933 -93.3863 0.0001 -0.0017 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License