GENERAL INFO

Title: 000090377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -334.750323488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1486 1.6786 -0.3761 2.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1804 -72.0198 -81.7154 -1.8696 0.3539 -2.1919

JOB |

Energies

Energy Value Units
SCF Done: -334.750340309 Eh
Zero-point correction 0.110808 Eh
Thermal correction to Energy 0.120724 Eh
Thermal correction to Enthalpy 0.121668 Eh
Thermal correction to Gibbs Free Energy 0.072037 Eh
Sum of electronic and zero-point Energies -334.639533 Eh
Sum of electronic and thermal Energies -334.629616 Eh
Sum of electronic and thermal Enthalpies -334.628672 Eh
Sum of electronic and thermal Free Energies -334.678303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6543 1.9619 -0.0041 2.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3569 -67.8261 -82.1877 -2.0196 0.0251 0.0266

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