GENERAL INFO

Title: 000053288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 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: -461.980185635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1658 0.0000 0.0001 0.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2328 -139.6364 -150.2662 -0.0001 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -461.980185631 Eh
Zero-point correction 0.083385 Eh
Thermal correction to Energy 0.099844 Eh
Thermal correction to Enthalpy 0.100789 Eh
Thermal correction to Gibbs Free Energy 0.033570 Eh
Sum of electronic and zero-point Energies -461.896801 Eh
Sum of electronic and thermal Energies -461.880341 Eh
Sum of electronic and thermal Enthalpies -461.879397 Eh
Sum of electronic and thermal Free Energies -461.946616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1658 0.0000 -0.0001 0.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2861 -139.6364 -150.2662 0.0003 0.0001 -0.0005

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