GENERAL INFO

Title: 000154382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97731
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: -564.825988705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5225 -188.3826 -188.3834 0.0007 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -564.825905048 Eh
Zero-point correction 0.095626 Eh
Thermal correction to Energy 0.117595 Eh
Thermal correction to Enthalpy 0.118539 Eh
Thermal correction to Gibbs Free Energy 0.036725 Eh
Sum of electronic and zero-point Energies -564.730279 Eh
Sum of electronic and thermal Energies -564.708310 Eh
Sum of electronic and thermal Enthalpies -564.707366 Eh
Sum of electronic and thermal Free Energies -564.789180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3797 -188.1333 -174.7737 -0.0348 0.2525 -1.8355

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