GENERAL INFO

Title: 000069249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42482
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: -296.719444186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9406 0.8102 0.0013 3.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9456 -63.8424 -77.2297 1.4189 0.0026 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -296.719468306 Eh
Zero-point correction 0.106882 Eh
Thermal correction to Energy 0.115548 Eh
Thermal correction to Enthalpy 0.116492 Eh
Thermal correction to Gibbs Free Energy 0.069954 Eh
Sum of electronic and zero-point Energies -296.612586 Eh
Sum of electronic and thermal Energies -296.603920 Eh
Sum of electronic and thermal Enthalpies -296.602976 Eh
Sum of electronic and thermal Free Energies -296.649515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9671 0.0001 0.7074 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5750 -77.2302 -63.6963 -0.0005 -0.1253 -0.0029

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