GENERAL INFO

Title: 000233610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrNO2
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: -679.723441713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3048 0.0001 0.0000 4.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2226 -90.7484 -103.6919 0.0015 0.0007 1.9770

JOB |

Energies

Energy Value Units
SCF Done: -679.723441739 Eh
Zero-point correction 0.169479 Eh
Thermal correction to Energy 0.182746 Eh
Thermal correction to Enthalpy 0.183690 Eh
Thermal correction to Gibbs Free Energy 0.127156 Eh
Sum of electronic and zero-point Energies -679.553963 Eh
Sum of electronic and thermal Energies -679.540696 Eh
Sum of electronic and thermal Enthalpies -679.539751 Eh
Sum of electronic and thermal Free Energies -679.596286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3048 0.0000 0.0000 4.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2718 -90.7506 -103.6898 0.0000 -0.0002 -1.9840

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