GENERAL INFO

Title: 000183017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 3 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: -1568.78408412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5654 0.9040 0.0002 1.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7575 -142.9436 -152.0081 1.0919 0.0001 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1568.78402877 Eh
Zero-point correction 0.113744 Eh
Thermal correction to Energy 0.131225 Eh
Thermal correction to Enthalpy 0.132169 Eh
Thermal correction to Gibbs Free Energy 0.064372 Eh
Sum of electronic and zero-point Energies -1568.670285 Eh
Sum of electronic and thermal Energies -1568.652804 Eh
Sum of electronic and thermal Enthalpies -1568.651860 Eh
Sum of electronic and thermal Free Energies -1568.719657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6263 0.8625 0.0002 1.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5221 -142.2172 -152.0073 0.0164 0.0001 0.0015

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