GENERAL INFO

Title: 000180001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 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: -539.282217062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7637 -0.6093 0.3652 1.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0697 -158.1361 -159.8197 0.6753 -5.6296 0.0739

JOB |

Energies

Energy Value Units
SCF Done: -539.282210797 Eh
Zero-point correction 0.116328 Eh
Thermal correction to Energy 0.135044 Eh
Thermal correction to Enthalpy 0.135988 Eh
Thermal correction to Gibbs Free Energy 0.062086 Eh
Sum of electronic and zero-point Energies -539.165883 Eh
Sum of electronic and thermal Energies -539.147167 Eh
Sum of electronic and thermal Enthalpies -539.146223 Eh
Sum of electronic and thermal Free Energies -539.220125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 0.5360 0.5942 1.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8145 -158.0073 -158.8384 0.1762 6.6828 0.4070

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