GENERAL INFO

Title: 000123321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 2 F 1 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: -865.670438586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4301 1.0291 1.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1553 -61.9183 -65.3896 -0.0002 -0.0003 -0.4127

JOB |

Energies

Energy Value Units
SCF Done: -865.670439484 Eh
Zero-point correction 0.006101 Eh
Thermal correction to Energy 0.013240 Eh
Thermal correction to Enthalpy 0.014184 Eh
Thermal correction to Gibbs Free Energy -0.028685 Eh
Sum of electronic and zero-point Energies -865.664338 Eh
Sum of electronic and thermal Energies -865.657199 Eh
Sum of electronic and thermal Enthalpies -865.656255 Eh
Sum of electronic and thermal Free Energies -865.699124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3653 -1.0538 1.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1553 -62.2925 -65.8726 0.0000 0.0000 0.0840

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