GENERAL INFO

Title: 000094949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 2 F 2
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: -455.770764982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9945 -0.0001 0.0000 0.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5689 -69.2874 -75.6473 0.0002 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -455.770764977 Eh
Zero-point correction 0.061711 Eh
Thermal correction to Energy 0.070948 Eh
Thermal correction to Enthalpy 0.071892 Eh
Thermal correction to Gibbs Free Energy 0.024845 Eh
Sum of electronic and zero-point Energies -455.709054 Eh
Sum of electronic and thermal Energies -455.699817 Eh
Sum of electronic and thermal Enthalpies -455.698873 Eh
Sum of electronic and thermal Free Energies -455.745920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9945 -0.0001 0.0000 0.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8722 -69.2874 -75.6473 0.0002 -0.0001 0.0000

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