GENERAL INFO

Title: 000108023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84628
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: -539.285442155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0754 0.0019 -0.0584 1.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0571 -157.9239 -157.9852 -0.1119 2.7878 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -539.285427904 Eh
Zero-point correction 0.116318 Eh
Thermal correction to Energy 0.134137 Eh
Thermal correction to Enthalpy 0.135081 Eh
Thermal correction to Gibbs Free Energy 0.064575 Eh
Sum of electronic and zero-point Energies -539.169110 Eh
Sum of electronic and thermal Energies -539.151291 Eh
Sum of electronic and thermal Enthalpies -539.150347 Eh
Sum of electronic and thermal Free Energies -539.220853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0735 -0.0099 0.0882 1.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7706 -157.9208 -157.8301 0.3035 -2.6218 -0.0248

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