GENERAL INFO

Title: 000139224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 9 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: -2040.95311607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0027 -3.8795 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1170 -118.0997 -100.1772 -0.0020 0.0078 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -2040.95314273 Eh
Zero-point correction 0.035195 Eh
Thermal correction to Energy 0.048542 Eh
Thermal correction to Enthalpy 0.049486 Eh
Thermal correction to Gibbs Free Energy -0.003304 Eh
Sum of electronic and zero-point Energies -2040.917947 Eh
Sum of electronic and thermal Energies -2040.904601 Eh
Sum of electronic and thermal Enthalpies -2040.903656 Eh
Sum of electronic and thermal Free Energies -2040.956447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 0.0006 3.8795 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1102 -118.1055 -100.6376 0.0082 -0.0372 -0.0204

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