GENERAL INFO

Title: 000076965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48377
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: -296.723349757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9988 0.9908 1.4898 3.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0180 -68.5114 -73.5085 -1.1433 5.8532 2.6203

JOB |

Energies

Energy Value Units
SCF Done: -296.723408621 Eh
Zero-point correction 0.107026 Eh
Thermal correction to Energy 0.115646 Eh
Thermal correction to Enthalpy 0.116590 Eh
Thermal correction to Gibbs Free Energy 0.070296 Eh
Sum of electronic and zero-point Energies -296.616383 Eh
Sum of electronic and thermal Energies -296.607762 Eh
Sum of electronic and thermal Enthalpies -296.606818 Eh
Sum of electronic and thermal Free Energies -296.653113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4028 2.2264 1.2094 3.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1341 -64.6647 -71.1808 -3.2437 5.3210 0.9416

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