GENERAL INFO

Title: 000262251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br4
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: -514.954409822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6778 0.0002 -0.0004 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3008 -132.0908 -137.4808 0.0006 0.0014 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -514.954409822 Eh
Zero-point correction 0.160651 Eh
Thermal correction to Energy 0.174694 Eh
Thermal correction to Enthalpy 0.175638 Eh
Thermal correction to Gibbs Free Energy 0.115939 Eh
Sum of electronic and zero-point Energies -514.793759 Eh
Sum of electronic and thermal Energies -514.779716 Eh
Sum of electronic and thermal Enthalpies -514.778771 Eh
Sum of electronic and thermal Free Energies -514.838470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6778 -0.0004 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0908 -111.9787 -137.4808 0.0000 0.0017 0.0006

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