GENERAL INFO

Title: 000068527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43420
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: -296.724923365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0820 -0.0009 -2.0693 2.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2684 -64.0455 -74.4673 0.0013 6.0704 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -296.724911797 Eh
Zero-point correction 0.106876 Eh
Thermal correction to Energy 0.115589 Eh
Thermal correction to Enthalpy 0.116534 Eh
Thermal correction to Gibbs Free Energy 0.069730 Eh
Sum of electronic and zero-point Energies -296.618036 Eh
Sum of electronic and thermal Energies -296.609322 Eh
Sum of electronic and thermal Enthalpies -296.608378 Eh
Sum of electronic and thermal Free Energies -296.655182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2124 0.0001 2.0602 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9943 -64.0455 -72.3269 -0.0003 -5.4646 -0.0002

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