GENERAL INFO

Title: 000249980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18Br2
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: -1103.06748763 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
-167.4914 -197.0149 -183.2692 0.0002 -0.0002 5.1895

JOB |

Energies

Energy Value Units
SCF Done: -1103.06746455 Eh
Zero-point correction 0.365054 Eh
Thermal correction to Energy 0.387755 Eh
Thermal correction to Enthalpy 0.388699 Eh
Thermal correction to Gibbs Free Energy 0.313992 Eh
Sum of electronic and zero-point Energies -1102.702410 Eh
Sum of electronic and thermal Energies -1102.679709 Eh
Sum of electronic and thermal Enthalpies -1102.678765 Eh
Sum of electronic and thermal Free Energies -1102.753472 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
-194.1494 -167.4934 -186.1409 0.0002 7.6221 -0.0001

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