GENERAL INFO

Title: 000066175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -335.979846087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3457 -71.7663 -81.0832 7.1477 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -335.979814584 Eh
Zero-point correction 0.132949 Eh
Thermal correction to Energy 0.143687 Eh
Thermal correction to Enthalpy 0.144631 Eh
Thermal correction to Gibbs Free Energy 0.094762 Eh
Sum of electronic and zero-point Energies -335.846866 Eh
Sum of electronic and thermal Energies -335.836127 Eh
Sum of electronic and thermal Enthalpies -335.835183 Eh
Sum of electronic and thermal Free Energies -335.885052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8757 -68.2379 -81.0828 3.4513 0.0000 0.0000

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