GENERAL INFO

Title: 000183019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113585
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: -3380.72278939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0415 -1.3668 0.0002 1.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8629 -167.8576 -169.3410 -1.6577 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3380.72285491 Eh
Zero-point correction 0.095727 Eh
Thermal correction to Energy 0.115387 Eh
Thermal correction to Enthalpy 0.116331 Eh
Thermal correction to Gibbs Free Energy 0.044447 Eh
Sum of electronic and zero-point Energies -3380.627128 Eh
Sum of electronic and thermal Energies -3380.607468 Eh
Sum of electronic and thermal Enthalpies -3380.606524 Eh
Sum of electronic and thermal Free Energies -3380.678408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0944 -1.3648 -0.0002 1.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1397 -168.0527 -169.3401 1.0182 0.0000 0.0001

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