GENERAL INFO

Title: 000021521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Br 2 O 1
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: -258.878820816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.4539 0.0017 3.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4858 -60.5809 -58.7444 -0.0050 -10.2727 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -258.878806700 Eh
Zero-point correction 0.115333 Eh
Thermal correction to Energy 0.124358 Eh
Thermal correction to Enthalpy 0.125302 Eh
Thermal correction to Gibbs Free Energy 0.076818 Eh
Sum of electronic and zero-point Energies -258.763473 Eh
Sum of electronic and thermal Energies -258.754448 Eh
Sum of electronic and thermal Enthalpies -258.753504 Eh
Sum of electronic and thermal Free Energies -258.801989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.4538 0.0173 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3629 -58.5544 -54.8663 -0.0354 6.9894 -0.0187

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