GENERAL INFO

Title: 000073634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 2 N 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: -519.495290099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3887 1.0844 -0.2400 3.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2151 -102.1759 -85.7379 2.6198 0.8652 1.6718

JOB |

Energies

Energy Value Units
SCF Done: -519.495256658 Eh
Zero-point correction 0.138871 Eh
Thermal correction to Energy 0.152467 Eh
Thermal correction to Enthalpy 0.153411 Eh
Thermal correction to Gibbs Free Energy 0.096432 Eh
Sum of electronic and zero-point Energies -519.356386 Eh
Sum of electronic and thermal Energies -519.342789 Eh
Sum of electronic and thermal Enthalpies -519.341845 Eh
Sum of electronic and thermal Free Energies -519.398825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7107 2.3040 -0.2379 3.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1299 -98.4114 -86.1177 -7.2574 1.6092 2.2966

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