GENERAL INFO

Title: 000180105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 2 Cl 2 O 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: -1556.01156128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5756 -123.3014 -137.7362 -13.0039 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1556.01153398 Eh
Zero-point correction 0.124062 Eh
Thermal correction to Energy 0.139924 Eh
Thermal correction to Enthalpy 0.140868 Eh
Thermal correction to Gibbs Free Energy 0.077760 Eh
Sum of electronic and zero-point Energies -1555.887472 Eh
Sum of electronic and thermal Energies -1555.871610 Eh
Sum of electronic and thermal Enthalpies -1555.870666 Eh
Sum of electronic and thermal Free Energies -1555.933774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7727 -118.1038 -137.7330 6.4711 0.0001 0.0002

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