GENERAL INFO

Title: 000178335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104667
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: -3380.72196412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 0.9372 -0.0001 0.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9988 -169.5404 -169.3783 3.9082 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3380.72194193 Eh
Zero-point correction 0.095675 Eh
Thermal correction to Energy 0.115350 Eh
Thermal correction to Enthalpy 0.116294 Eh
Thermal correction to Gibbs Free Energy 0.044303 Eh
Sum of electronic and zero-point Energies -3380.626267 Eh
Sum of electronic and thermal Energies -3380.606592 Eh
Sum of electronic and thermal Enthalpies -3380.605647 Eh
Sum of electronic and thermal Free Energies -3380.677639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1300 0.9444 -0.0001 0.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7380 -169.5236 -169.3786 4.5769 0.0006 0.0001

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