GENERAL INFO

Title: 000123427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 2 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: -485.063700912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9653 0.0025 -1.1171 1.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7197 -85.7440 -95.9650 0.0085 -6.0056 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -485.063701315 Eh
Zero-point correction 0.118179 Eh
Thermal correction to Energy 0.130537 Eh
Thermal correction to Enthalpy 0.131481 Eh
Thermal correction to Gibbs Free Energy 0.075847 Eh
Sum of electronic and zero-point Energies -484.945523 Eh
Sum of electronic and thermal Energies -484.933164 Eh
Sum of electronic and thermal Enthalpies -484.932220 Eh
Sum of electronic and thermal Free Energies -484.987855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.9628 -1.1193 1.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7439 -67.4796 -96.2100 -0.0140 0.0044 -5.9115

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