GENERAL INFO

Title: 000291966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Br2
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: -259.846821563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6463 -0.0003 -0.0003 3.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6092 -65.9517 -67.6019 0.0002 0.0004 0.0681

JOB |

Energies

Energy Value Units
SCF Done: -259.846818510 Eh
Zero-point correction 0.124171 Eh
Thermal correction to Energy 0.132657 Eh
Thermal correction to Enthalpy 0.133601 Eh
Thermal correction to Gibbs Free Energy 0.088625 Eh
Sum of electronic and zero-point Energies -259.722647 Eh
Sum of electronic and thermal Energies -259.714162 Eh
Sum of electronic and thermal Enthalpies -259.713217 Eh
Sum of electronic and thermal Free Energies -259.758194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6462 -0.0001 0.0000 3.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3101 -65.9606 -67.5928 0.0001 0.0001 -0.1401

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