GENERAL INFO

Title: 000123290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 6 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: -1815.62871603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0019 -0.0027 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3519 -86.3586 -86.3477 0.0054 -0.0072 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1815.62871393 Eh
Zero-point correction 0.023961 Eh
Thermal correction to Energy 0.034167 Eh
Thermal correction to Enthalpy 0.035111 Eh
Thermal correction to Gibbs Free Energy -0.010903 Eh
Sum of electronic and zero-point Energies -1815.604753 Eh
Sum of electronic and thermal Energies -1815.594547 Eh
Sum of electronic and thermal Enthalpies -1815.593603 Eh
Sum of electronic and thermal Free Energies -1815.639617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0013 -0.0024 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3590 -86.3569 -86.3427 0.0009 0.0075 -0.0058

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