GENERAL INFO

Title: 000259923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO2
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: -730.563596381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5745 4.7325 -0.0949 4.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7486 -121.0141 -124.4914 -5.3119 -1.2913 0.4429

JOB |

Energies

Energy Value Units
SCF Done: -730.563596635 Eh
Zero-point correction 0.165504 Eh
Thermal correction to Energy 0.180530 Eh
Thermal correction to Enthalpy 0.181474 Eh
Thermal correction to Gibbs Free Energy 0.120416 Eh
Sum of electronic and zero-point Energies -730.398092 Eh
Sum of electronic and thermal Energies -730.383067 Eh
Sum of electronic and thermal Enthalpies -730.382123 Eh
Sum of electronic and thermal Free Energies -730.443180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2472 -4.7623 0.0451 4.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9997 -124.7952 -124.4766 -6.3051 1.5072 -0.4906

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