GENERAL INFO

Title: 000024613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 3 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -456.437385319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 0.0046 1.8695 1.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4427 -63.4353 -69.2550 0.0162 -0.0034 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -456.437385656 Eh
Zero-point correction 0.006155 Eh
Thermal correction to Energy 0.013558 Eh
Thermal correction to Enthalpy 0.014502 Eh
Thermal correction to Gibbs Free Energy -0.029875 Eh
Sum of electronic and zero-point Energies -456.431231 Eh
Sum of electronic and thermal Energies -456.423828 Eh
Sum of electronic and thermal Enthalpies -456.422884 Eh
Sum of electronic and thermal Free Energies -456.467261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0058 -1.8695 1.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4226 -63.4554 -70.8762 -0.0010 0.0022 0.0098

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