GENERAL INFO

Title: 000279874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175083
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: -659.944045768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5495 -0.4067 0.8512 1.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2899 -105.9265 -106.3710 -0.8681 -5.4970 0.4938

JOB |

Energies

Energy Value Units
SCF Done: -659.944076825 Eh
Zero-point correction 0.182722 Eh
Thermal correction to Energy 0.196275 Eh
Thermal correction to Enthalpy 0.197219 Eh
Thermal correction to Gibbs Free Energy 0.139524 Eh
Sum of electronic and zero-point Energies -659.761355 Eh
Sum of electronic and thermal Energies -659.747802 Eh
Sum of electronic and thermal Enthalpies -659.746858 Eh
Sum of electronic and thermal Free Energies -659.804553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5894 0.1278 -0.8655 1.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6457 -105.1467 -106.4310 2.5562 6.2145 1.1375

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