GENERAL INFO

Title: 000139956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 F 2 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: -554.096474046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 -0.0003 2.3112 2.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7107 -41.2244 -36.9577 0.0006 1.3727 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.096460185 Eh
Zero-point correction 0.005445 Eh
Thermal correction to Energy 0.010512 Eh
Thermal correction to Enthalpy 0.011456 Eh
Thermal correction to Gibbs Free Energy -0.024794 Eh
Sum of electronic and zero-point Energies -554.091015 Eh
Sum of electronic and thermal Energies -554.085948 Eh
Sum of electronic and thermal Enthalpies -554.085004 Eh
Sum of electronic and thermal Free Energies -554.121254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2285 -0.0005 2.3001 2.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1288 -41.2243 -37.4878 0.0004 3.2856 0.0001

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