GENERAL INFO

Title: 000180100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109719
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: -1556.01648853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5868 -127.5668 -137.7284 2.4873 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1556.01643662 Eh
Zero-point correction 0.123976 Eh
Thermal correction to Energy 0.139819 Eh
Thermal correction to Enthalpy 0.140763 Eh
Thermal correction to Gibbs Free Energy 0.077583 Eh
Sum of electronic and zero-point Energies -1555.892461 Eh
Sum of electronic and thermal Energies -1555.876617 Eh
Sum of electronic and thermal Enthalpies -1555.875673 Eh
Sum of electronic and thermal Free Energies -1555.938854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7732 -128.3838 -137.7277 -5.0027 0.0001 0.0000

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