GENERAL INFO

Title: 000091810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 2 N 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: -482.194214093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6179 -3.5729 0.5739 4.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8867 -85.9239 -98.2751 -4.4434 0.6957 -1.6191

JOB |

Energies

Energy Value Units
SCF Done: -482.194212553 Eh
Zero-point correction 0.129221 Eh
Thermal correction to Energy 0.140654 Eh
Thermal correction to Enthalpy 0.141598 Eh
Thermal correction to Gibbs Free Energy 0.088206 Eh
Sum of electronic and zero-point Energies -482.064992 Eh
Sum of electronic and thermal Energies -482.053559 Eh
Sum of electronic and thermal Enthalpies -482.052615 Eh
Sum of electronic and thermal Free Energies -482.106007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6464 -3.5980 -0.0064 4.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0067 -85.6285 -98.4755 -0.9315 -0.0044 -0.0906

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