GENERAL INFO

Title: 000077530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 3 P 1 S 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: -779.292301942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 0.0025 -0.2782 0.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7582 -72.7341 -73.4189 0.0026 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -779.292315961 Eh
Zero-point correction 0.004653 Eh
Thermal correction to Energy 0.012506 Eh
Thermal correction to Enthalpy 0.013450 Eh
Thermal correction to Gibbs Free Energy -0.032301 Eh
Sum of electronic and zero-point Energies -779.287663 Eh
Sum of electronic and thermal Energies -779.279810 Eh
Sum of electronic and thermal Enthalpies -779.278866 Eh
Sum of electronic and thermal Free Energies -779.324617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0052 -0.2783 0.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7338 -72.7584 -73.6136 0.0008 0.0006 0.0006

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