GENERAL INFO

Title: 000178336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 1 Cl 6 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: -3380.72214344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 0.9705 0.0002 1.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7718 -169.7800 -169.3906 -1.2750 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3380.72218410 Eh
Zero-point correction 0.095763 Eh
Thermal correction to Energy 0.115423 Eh
Thermal correction to Enthalpy 0.116367 Eh
Thermal correction to Gibbs Free Energy 0.044398 Eh
Sum of electronic and zero-point Energies -3380.626421 Eh
Sum of electronic and thermal Energies -3380.606761 Eh
Sum of electronic and thermal Enthalpies -3380.605817 Eh
Sum of electronic and thermal Free Energies -3380.677786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 0.9857 -0.0002 1.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0806 -169.3205 -169.3901 0.6232 0.0007 -0.0004

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