GENERAL INFO

Title: 000176603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 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: -513.740855288 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
-101.6150 -132.1027 -132.1032 -0.0003 0.0012 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -513.740859221 Eh
Zero-point correction 0.137041 Eh
Thermal correction to Energy 0.152499 Eh
Thermal correction to Enthalpy 0.153443 Eh
Thermal correction to Gibbs Free Energy 0.089901 Eh
Sum of electronic and zero-point Energies -513.603818 Eh
Sum of electronic and thermal Energies -513.588360 Eh
Sum of electronic and thermal Enthalpies -513.587416 Eh
Sum of electronic and thermal Free Energies -513.650958 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
-132.1028 -132.1033 -101.6150 0.0000 0.0004 0.0007

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