GENERAL INFO

Title: 000104411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -387.058243229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2024 -0.0015 0.0113 1.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0147 -133.0535 -137.7563 0.0529 2.0067 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -387.058242770 Eh
Zero-point correction 0.094073 Eh
Thermal correction to Energy 0.110311 Eh
Thermal correction to Enthalpy 0.111255 Eh
Thermal correction to Gibbs Free Energy 0.043670 Eh
Sum of electronic and zero-point Energies -386.964170 Eh
Sum of electronic and thermal Energies -386.947932 Eh
Sum of electronic and thermal Enthalpies -386.946987 Eh
Sum of electronic and thermal Free Energies -387.014573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2024 0.0036 0.0070 1.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3219 -133.0533 -137.7715 -0.0050 1.9723 0.0025

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