GENERAL INFO

Title: 000079006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 2 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -302.318210745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8839 0.0001 0.0000 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5448 -49.4341 -51.3787 -0.0003 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -302.318210743 Eh
Zero-point correction 0.015937 Eh
Thermal correction to Energy 0.022527 Eh
Thermal correction to Enthalpy 0.023471 Eh
Thermal correction to Gibbs Free Energy -0.017540 Eh
Sum of electronic and zero-point Energies -302.302273 Eh
Sum of electronic and thermal Energies -302.295684 Eh
Sum of electronic and thermal Enthalpies -302.294740 Eh
Sum of electronic and thermal Free Energies -302.335751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.8839 0.0000 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4341 -53.0227 -51.3787 0.0003 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License