GENERAL INFO

Title: 000123320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 F 2 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: -952.050823197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6209 1.1349 0.0016 1.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0027 -54.1285 -54.5765 -0.3196 0.0028 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -952.050813549 Eh
Zero-point correction 0.007578 Eh
Thermal correction to Energy 0.014044 Eh
Thermal correction to Enthalpy 0.014988 Eh
Thermal correction to Gibbs Free Energy -0.024982 Eh
Sum of electronic and zero-point Energies -952.043236 Eh
Sum of electronic and thermal Energies -952.036770 Eh
Sum of electronic and thermal Enthalpies -952.035825 Eh
Sum of electronic and thermal Free Energies -952.075795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5162 -1.1862 -0.0020 1.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6229 -54.8155 -54.5765 -0.0928 0.0014 -0.0012

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