GENERAL INFO

Title: 000278701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176758
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: -679.709886028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9788 0.3323 0.3382 6.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6646 -97.2644 -100.2483 -1.5146 0.3626 5.1544

JOB |

Energies

Energy Value Units
SCF Done: -679.709879931 Eh
Zero-point correction 0.169133 Eh
Thermal correction to Energy 0.182481 Eh
Thermal correction to Enthalpy 0.183425 Eh
Thermal correction to Gibbs Free Energy 0.126765 Eh
Sum of electronic and zero-point Energies -679.540747 Eh
Sum of electronic and thermal Energies -679.527399 Eh
Sum of electronic and thermal Enthalpies -679.526455 Eh
Sum of electronic and thermal Free Energies -679.583115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9635 -0.6552 -0.0897 6.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6249 -95.0368 -103.9597 7.2240 0.7243 -1.4416

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