GENERAL INFO

Title: 000067602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Br 1 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: -918.177177338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.9404 -0.0004 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9877 -90.9386 -95.9484 0.0013 -0.0133 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -918.177177334 Eh
Zero-point correction 0.094610 Eh
Thermal correction to Energy 0.106589 Eh
Thermal correction to Enthalpy 0.107533 Eh
Thermal correction to Gibbs Free Energy 0.055005 Eh
Sum of electronic and zero-point Energies -918.082568 Eh
Sum of electronic and thermal Energies -918.070588 Eh
Sum of electronic and thermal Enthalpies -918.069644 Eh
Sum of electronic and thermal Free Energies -918.122172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9404 -0.0003 -0.0003 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6907 -104.9877 -95.9484 -0.0013 0.0004 0.0056

Report data Creative Commons License
This HTML file Creative Commons License