GENERAL INFO

Title: 000279875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175078
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: -659.944253366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3601 -1.2115 -1.1254 2.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6100 -100.6931 -106.3176 -9.2300 3.9135 0.8756

JOB |

Energies

Energy Value Units
SCF Done: -659.944250270 Eh
Zero-point correction 0.182718 Eh
Thermal correction to Energy 0.196286 Eh
Thermal correction to Enthalpy 0.197230 Eh
Thermal correction to Gibbs Free Energy 0.139460 Eh
Sum of electronic and zero-point Energies -659.761532 Eh
Sum of electronic and thermal Energies -659.747964 Eh
Sum of electronic and thermal Enthalpies -659.747020 Eh
Sum of electronic and thermal Free Energies -659.804790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3732 -1.2002 -1.1097 2.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6659 -100.6688 -106.4003 -7.7459 5.1776 0.9896

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