GENERAL INFO

Title: 000069579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Br 2 F 6
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: -739.428424280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3738 -0.2752 -1.9440 1.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8491 -77.4688 -77.0682 1.2301 -2.0779 1.0630

JOB |

Energies

Energy Value Units
SCF Done: -739.428374992 Eh
Zero-point correction 0.032254 Eh
Thermal correction to Energy 0.043902 Eh
Thermal correction to Enthalpy 0.044846 Eh
Thermal correction to Gibbs Free Energy -0.008311 Eh
Sum of electronic and zero-point Energies -739.396121 Eh
Sum of electronic and thermal Energies -739.384473 Eh
Sum of electronic and thermal Enthalpies -739.383529 Eh
Sum of electronic and thermal Free Energies -739.436686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 -1.3069 -1.4442 1.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8798 -78.8193 -81.0085 1.7327 -1.6172 1.4411

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