GENERAL INFO

Title: 000070007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49441
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: -654.062973985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7816 -0.0001 0.0000 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6834 -90.3613 -82.5327 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -654.062973982 Eh
Zero-point correction 0.045275 Eh
Thermal correction to Energy 0.056493 Eh
Thermal correction to Enthalpy 0.057437 Eh
Thermal correction to Gibbs Free Energy 0.006015 Eh
Sum of electronic and zero-point Energies -654.017699 Eh
Sum of electronic and thermal Energies -654.006481 Eh
Sum of electronic and thermal Enthalpies -654.005537 Eh
Sum of electronic and thermal Free Energies -654.056959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7816 0.0000 0.0000 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3536 -90.3613 -82.5327 0.0002 0.0000 0.0000

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