GENERAL INFO

Title: 000183552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 2 Cl 4 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: -2474.75487006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9954 1.6302 0.0001 1.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6018 -157.7862 -160.6586 2.8052 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2474.75493655 Eh
Zero-point correction 0.104657 Eh
Thermal correction to Energy 0.123287 Eh
Thermal correction to Enthalpy 0.124232 Eh
Thermal correction to Gibbs Free Energy 0.054200 Eh
Sum of electronic and zero-point Energies -2474.650280 Eh
Sum of electronic and thermal Energies -2474.631649 Eh
Sum of electronic and thermal Enthalpies -2474.630705 Eh
Sum of electronic and thermal Free Energies -2474.700737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 1.3773 -0.0001 1.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9986 -158.9408 -160.6571 -3.7819 0.0004 0.0000

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