GENERAL INFO

Title: 000087720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 2 F 4
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: -658.908998798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0016 -0.0034 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0413 -87.9207 -90.4993 -9.3837 -0.0254 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -658.908916999 Eh
Zero-point correction 0.134581 Eh
Thermal correction to Energy 0.148727 Eh
Thermal correction to Enthalpy 0.149671 Eh
Thermal correction to Gibbs Free Energy 0.088024 Eh
Sum of electronic and zero-point Energies -658.774336 Eh
Sum of electronic and thermal Energies -658.760190 Eh
Sum of electronic and thermal Enthalpies -658.759246 Eh
Sum of electronic and thermal Free Energies -658.820893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0013 -0.0034 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8485 -91.1193 -90.4990 -12.4491 0.0083 0.0025

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