GENERAL INFO

Title: 000154478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97654
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: -539.282232470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8951 0.6417 -1.3354 1.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0931 -158.3044 -155.3425 -0.6820 1.5298 -0.6845

JOB |

Energies

Energy Value Units
SCF Done: -539.282262930 Eh
Zero-point correction 0.116275 Eh
Thermal correction to Energy 0.135000 Eh
Thermal correction to Enthalpy 0.135944 Eh
Thermal correction to Gibbs Free Energy 0.062032 Eh
Sum of electronic and zero-point Energies -539.165988 Eh
Sum of electronic and thermal Energies -539.147263 Eh
Sum of electronic and thermal Enthalpies -539.146319 Eh
Sum of electronic and thermal Free Energies -539.220231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8461 0.7064 -1.3341 1.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3905 -157.9627 -154.7703 -1.1651 2.1336 -1.2323

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