GENERAL INFO

Title: 000155277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6
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: -539.286318625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8053 -1.1392 -0.3645 2.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5589 -158.9733 -157.3749 5.4738 5.0148 0.7288

JOB |

Energies

Energy Value Units
SCF Done: -539.286448186 Eh
Zero-point correction 0.116370 Eh
Thermal correction to Energy 0.135071 Eh
Thermal correction to Enthalpy 0.136015 Eh
Thermal correction to Gibbs Free Energy 0.062587 Eh
Sum of electronic and zero-point Energies -539.170078 Eh
Sum of electronic and thermal Energies -539.151377 Eh
Sum of electronic and thermal Enthalpies -539.150433 Eh
Sum of electronic and thermal Free Energies -539.223861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6314 1.1879 -0.7872 2.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8892 -157.8853 -155.5498 5.3952 -6.8336 -1.7124

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