GENERAL INFO

Title: 000075840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47756
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: -433.291195966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7250 -99.9122 -108.1396 -10.9382 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -433.291198737 Eh
Zero-point correction 0.065022 Eh
Thermal correction to Energy 0.077961 Eh
Thermal correction to Enthalpy 0.078905 Eh
Thermal correction to Gibbs Free Energy 0.022213 Eh
Sum of electronic and zero-point Energies -433.226177 Eh
Sum of electronic and thermal Energies -433.213238 Eh
Sum of electronic and thermal Enthalpies -433.212294 Eh
Sum of electronic and thermal Free Energies -433.268986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8896 -99.7477 -108.1397 -10.9311 -0.0001 0.0002

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