GENERAL INFO

Title: 000015034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 F 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: -356.620648901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1996 0.9554 -0.0002 1.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0750 -62.4188 -72.2522 -2.3804 0.0007 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -356.620691421 Eh
Zero-point correction 0.070231 Eh
Thermal correction to Energy 0.078492 Eh
Thermal correction to Enthalpy 0.079436 Eh
Thermal correction to Gibbs Free Energy 0.034541 Eh
Sum of electronic and zero-point Energies -356.550460 Eh
Sum of electronic and thermal Energies -356.542200 Eh
Sum of electronic and thermal Enthalpies -356.541256 Eh
Sum of electronic and thermal Free Energies -356.586150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3327 0.7581 0.0001 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4561 -62.4657 -72.2512 -4.9545 0.0001 0.0004

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