GENERAL INFO

Title: 000031301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -501.865324718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9600 -62.2034 -64.8872 4.7639 0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -501.865306624 Eh
Zero-point correction 0.021374 Eh
Thermal correction to Energy 0.029970 Eh
Thermal correction to Enthalpy 0.030915 Eh
Thermal correction to Gibbs Free Energy -0.014664 Eh
Sum of electronic and zero-point Energies -501.843932 Eh
Sum of electronic and thermal Energies -501.835336 Eh
Sum of electronic and thermal Enthalpies -501.834392 Eh
Sum of electronic and thermal Free Energies -501.879970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2814 -64.8836 -64.8875 -2.0353 -0.0008 0.0002

Report data Creative Commons License
This HTML file Creative Commons License