GENERAL INFO

Title: 000296221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN2O
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: -659.946449723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1749 3.5267 -1.0649 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0169 -105.9984 -105.7731 -1.5051 5.0576 3.6942

JOB |

Energies

Energy Value Units
SCF Done: -659.946486782 Eh
Zero-point correction 0.182574 Eh
Thermal correction to Energy 0.196295 Eh
Thermal correction to Enthalpy 0.197239 Eh
Thermal correction to Gibbs Free Energy 0.140250 Eh
Sum of electronic and zero-point Energies -659.763913 Eh
Sum of electronic and thermal Energies -659.750192 Eh
Sum of electronic and thermal Enthalpies -659.749247 Eh
Sum of electronic and thermal Free Energies -659.806237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8193 -3.2858 0.9200 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1810 -109.0978 -102.6699 -13.0701 -2.8487 -0.4915

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