GENERAL INFO

Title: 000115276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 18 P 6
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: -6 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3398.77592838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 0.1566 0.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.8351 -458.1084 -267.6126 0.0244 -0.0017 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -3398.77592837 Eh
Zero-point correction 0.062943 Eh
Thermal correction to Energy 0.088611 Eh
Thermal correction to Enthalpy 0.089555 Eh
Thermal correction to Gibbs Free Energy 0.004793 Eh
Sum of electronic and zero-point Energies -3398.712986 Eh
Sum of electronic and thermal Energies -3398.687317 Eh
Sum of electronic and thermal Enthalpies -3398.686373 Eh
Sum of electronic and thermal Free Energies -3398.771135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 -0.1628 0.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.8352 -458.1083 -267.6127 0.0011 0.0017 -0.0087

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