GENERAL INFO

Title: 000236441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO2
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: -527.585188510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4131 -0.4884 0.1180 1.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0937 -81.7148 -82.4586 -6.7877 2.2122 -0.4334

JOB |

Energies

Energy Value Units
SCF Done: -527.585127913 Eh
Zero-point correction 0.146303 Eh
Thermal correction to Energy 0.158232 Eh
Thermal correction to Enthalpy 0.159176 Eh
Thermal correction to Gibbs Free Energy 0.105422 Eh
Sum of electronic and zero-point Energies -527.438825 Eh
Sum of electronic and thermal Energies -527.426896 Eh
Sum of electronic and thermal Enthalpies -527.425952 Eh
Sum of electronic and thermal Free Energies -527.479705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1287 -0.9875 0.0259 1.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8037 -74.3180 -82.6226 13.8769 -0.0670 0.0220

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