GENERAL INFO

Title: 000154402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 8
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: -564.822672581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3345 0.0008 0.5877 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9814 -188.4038 -186.0524 -0.0010 -0.6065 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -564.822672861 Eh
Zero-point correction 0.095592 Eh
Thermal correction to Energy 0.117540 Eh
Thermal correction to Enthalpy 0.118484 Eh
Thermal correction to Gibbs Free Energy 0.036303 Eh
Sum of electronic and zero-point Energies -564.727081 Eh
Sum of electronic and thermal Energies -564.705133 Eh
Sum of electronic and thermal Enthalpies -564.704189 Eh
Sum of electronic and thermal Free Energies -564.786370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3317 0.0004 -0.5940 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3791 -188.4038 -185.9006 0.0010 -0.9299 -0.0039

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