GENERAL INFO

Title: 000182138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118383
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: -461.980537887 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
-147.1444 -139.7345 -150.2419 -0.2178 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -461.980546221 Eh
Zero-point correction 0.083382 Eh
Thermal correction to Energy 0.099876 Eh
Thermal correction to Enthalpy 0.100820 Eh
Thermal correction to Gibbs Free Energy 0.033458 Eh
Sum of electronic and zero-point Energies -461.897164 Eh
Sum of electronic and thermal Energies -461.880670 Eh
Sum of electronic and thermal Enthalpies -461.879726 Eh
Sum of electronic and thermal Free Energies -461.947088 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
-147.1474 -139.7297 -150.2428 -0.1107 0.0001 0.0006

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