GENERAL INFO

Title: 000073793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -654.067786081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.0708 0.0000 1.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0975 -90.5147 -82.5545 0.0014 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -654.067786079 Eh
Zero-point correction 0.045593 Eh
Thermal correction to Energy 0.056764 Eh
Thermal correction to Enthalpy 0.057708 Eh
Thermal correction to Gibbs Free Energy 0.006267 Eh
Sum of electronic and zero-point Energies -654.022193 Eh
Sum of electronic and thermal Energies -654.011022 Eh
Sum of electronic and thermal Enthalpies -654.010078 Eh
Sum of electronic and thermal Free Energies -654.061519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0708 0.0000 1.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0975 -91.8031 -82.5545 0.0003 0.0001 0.0004

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