GENERAL INFO

Title: 000153887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98007
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: -539.285774243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4217 0.4965 1.2829 1.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3416 -160.6452 -158.3500 -1.1115 6.6697 -0.1729

JOB |

Energies

Energy Value Units
SCF Done: -539.285813843 Eh
Zero-point correction 0.116334 Eh
Thermal correction to Energy 0.135040 Eh
Thermal correction to Enthalpy 0.135984 Eh
Thermal correction to Gibbs Free Energy 0.062729 Eh
Sum of electronic and zero-point Energies -539.169480 Eh
Sum of electronic and thermal Energies -539.150774 Eh
Sum of electronic and thermal Enthalpies -539.149830 Eh
Sum of electronic and thermal Free Energies -539.223085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 0.5130 1.4867 1.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6461 -160.4476 -154.9374 -0.8918 8.7199 -0.1340

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