GENERAL INFO

Title: 000153906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 6 O 1
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: -613.233098219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2767 1.8941 0.0000 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4666 -154.6870 -166.5253 5.3787 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -613.233089814 Eh
Zero-point correction 0.099648 Eh
Thermal correction to Energy 0.118081 Eh
Thermal correction to Enthalpy 0.119026 Eh
Thermal correction to Gibbs Free Energy 0.047450 Eh
Sum of electronic and zero-point Energies -613.133442 Eh
Sum of electronic and thermal Energies -613.115008 Eh
Sum of electronic and thermal Enthalpies -613.114064 Eh
Sum of electronic and thermal Free Energies -613.185639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0928 1.9117 0.0000 1.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3659 -152.8988 -166.5264 -5.1765 0.0000 0.0004

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