GENERAL INFO

Title: 000034346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21299
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: -335.976836919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7978 -2.3861 -0.0012 2.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2816 -73.9359 -81.0957 2.5772 0.0019 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -335.976809761 Eh
Zero-point correction 0.133142 Eh
Thermal correction to Energy 0.143847 Eh
Thermal correction to Enthalpy 0.144791 Eh
Thermal correction to Gibbs Free Energy 0.094894 Eh
Sum of electronic and zero-point Energies -335.843668 Eh
Sum of electronic and thermal Energies -335.832963 Eh
Sum of electronic and thermal Enthalpies -335.832018 Eh
Sum of electronic and thermal Free Energies -335.881915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9877 2.8196 0.0010 2.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0245 -68.7803 -81.0959 -2.0518 -0.0006 0.0021

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