GENERAL INFO

Title: 000143612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77822
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: -334.597052744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0996 -73.0949 -73.0845 -0.0008 -0.0026 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -334.597044506 Eh
Zero-point correction 0.111056 Eh
Thermal correction to Energy 0.118973 Eh
Thermal correction to Enthalpy 0.119917 Eh
Thermal correction to Gibbs Free Energy 0.075878 Eh
Sum of electronic and zero-point Energies -334.485989 Eh
Sum of electronic and thermal Energies -334.478071 Eh
Sum of electronic and thermal Enthalpies -334.477127 Eh
Sum of electronic and thermal Free Energies -334.521166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1018 -73.0891 -73.0914 0.0045 0.0043 0.0054

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