GENERAL INFO

Title: 000061127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -433.291080893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7792 1.9249 -0.0002 3.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0603 -99.0228 -108.0917 -6.5403 0.0017 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -433.291080149 Eh
Zero-point correction 0.065288 Eh
Thermal correction to Energy 0.078209 Eh
Thermal correction to Enthalpy 0.079153 Eh
Thermal correction to Gibbs Free Energy 0.022498 Eh
Sum of electronic and zero-point Energies -433.225792 Eh
Sum of electronic and thermal Energies -433.212871 Eh
Sum of electronic and thermal Enthalpies -433.211927 Eh
Sum of electronic and thermal Free Energies -433.268582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7717 1.9357 0.0002 3.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1695 -96.1257 -108.0917 8.5496 0.0016 0.0014

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