GENERAL INFO

Title: 000112470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 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: -259.853691293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.0205 0.0001 1.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7499 -66.2360 -62.9945 -0.0043 -4.9691 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -259.853619689 Eh
Zero-point correction 0.124098 Eh
Thermal correction to Energy 0.132406 Eh
Thermal correction to Enthalpy 0.133350 Eh
Thermal correction to Gibbs Free Energy 0.088692 Eh
Sum of electronic and zero-point Energies -259.729522 Eh
Sum of electronic and thermal Energies -259.721214 Eh
Sum of electronic and thermal Enthalpies -259.720269 Eh
Sum of electronic and thermal Free Energies -259.764928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0211 0.0000 1.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5356 -65.1839 -61.2118 -0.0005 -0.7509 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License