GENERAL INFO

Title: 000104942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86942
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: -539.287751219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8788 -153.7472 -162.5087 0.0000 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -539.287751219 Eh
Zero-point correction 0.116789 Eh
Thermal correction to Energy 0.135363 Eh
Thermal correction to Enthalpy 0.136308 Eh
Thermal correction to Gibbs Free Energy 0.063197 Eh
Sum of electronic and zero-point Energies -539.170962 Eh
Sum of electronic and thermal Energies -539.152388 Eh
Sum of electronic and thermal Enthalpies -539.151444 Eh
Sum of electronic and thermal Free Energies -539.224554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8788 -153.7472 -162.5087 0.0001 -0.0006 -0.0001

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