GENERAL INFO

Title: 000165123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 4 F 2
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: -329.089946485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6764 -1.1816 -0.0514 1.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8579 -79.4498 -81.0448 -2.9358 -0.1470 0.1026

JOB |

Energies

Energy Value Units
SCF Done: -329.089932941 Eh
Zero-point correction 0.017320 Eh
Thermal correction to Energy 0.027286 Eh
Thermal correction to Enthalpy 0.028231 Eh
Thermal correction to Gibbs Free Energy -0.021820 Eh
Sum of electronic and zero-point Energies -329.072613 Eh
Sum of electronic and thermal Energies -329.062647 Eh
Sum of electronic and thermal Enthalpies -329.061702 Eh
Sum of electronic and thermal Free Energies -329.111753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0758 0.0059 -1.3600 1.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2449 -81.0507 -83.2987 -0.0106 2.5454 0.0065

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