GENERAL INFO

Title: 000137562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Br 3 F 3
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: -567.694136775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0008 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2466 -94.2504 -93.4054 0.0015 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -567.694147432 Eh
Zero-point correction 0.043936 Eh
Thermal correction to Energy 0.055659 Eh
Thermal correction to Enthalpy 0.056603 Eh
Thermal correction to Gibbs Free Energy 0.002839 Eh
Sum of electronic and zero-point Energies -567.650211 Eh
Sum of electronic and thermal Energies -567.638488 Eh
Sum of electronic and thermal Enthalpies -567.637544 Eh
Sum of electronic and thermal Free Energies -567.691308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0002 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2470 -94.2499 -93.4056 -0.0022 -0.0001 -0.0001

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