GENERAL INFO

Title: 000275975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN2
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: -584.781293034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8743 -0.1066 -1.6936 6.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2805 -95.6231 -99.7351 9.2994 6.3463 4.4585

JOB |

Energies

Energy Value Units
SCF Done: -584.781305153 Eh
Zero-point correction 0.176648 Eh
Thermal correction to Energy 0.189744 Eh
Thermal correction to Enthalpy 0.190688 Eh
Thermal correction to Gibbs Free Energy 0.135344 Eh
Sum of electronic and zero-point Energies -584.604657 Eh
Sum of electronic and thermal Energies -584.591561 Eh
Sum of electronic and thermal Enthalpies -584.590617 Eh
Sum of electronic and thermal Free Energies -584.645961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8820 -1.2793 1.0711 6.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0043 -101.2338 -96.3767 -7.8168 6.6189 -3.7632

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