GENERAL INFO

Title: 000034680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -296.717662385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3113 1.8110 -0.0001 2.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2730 -66.4495 -74.9549 1.5306 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -296.717695404 Eh
Zero-point correction 0.105844 Eh
Thermal correction to Energy 0.114814 Eh
Thermal correction to Enthalpy 0.115758 Eh
Thermal correction to Gibbs Free Energy 0.069819 Eh
Sum of electronic and zero-point Energies -296.611851 Eh
Sum of electronic and thermal Energies -296.602881 Eh
Sum of electronic and thermal Enthalpies -296.601937 Eh
Sum of electronic and thermal Free Energies -296.647876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1494 2.0008 0.0001 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0872 -63.5520 -74.9549 1.4794 0.0000 0.0002

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