GENERAL INFO

Title: 000037467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4 O 2
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: -664.020658045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8654 -0.1226 -4.1699 4.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9614 -132.7893 -134.5030 8.2091 12.4725 1.3151

JOB |

Energies

Energy Value Units
SCF Done: -664.020660561 Eh
Zero-point correction 0.143863 Eh
Thermal correction to Energy 0.161919 Eh
Thermal correction to Enthalpy 0.162863 Eh
Thermal correction to Gibbs Free Energy 0.092717 Eh
Sum of electronic and zero-point Energies -663.876798 Eh
Sum of electronic and thermal Energies -663.858742 Eh
Sum of electronic and thermal Enthalpies -663.857798 Eh
Sum of electronic and thermal Free Energies -663.927944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4751 1.3460 4.1105 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6268 -128.9511 -129.9831 -8.1922 -10.1747 4.0800

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