GENERAL INFO

Title: 000267870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrN2O3
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: -657.926869914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6888 0.7174 0.3027 6.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6202 -85.6330 -92.5649 -10.4277 -2.3328 0.4706

JOB |

Energies

Energy Value Units
SCF Done: -657.926842191 Eh
Zero-point correction 0.166020 Eh
Thermal correction to Energy 0.180108 Eh
Thermal correction to Enthalpy 0.181052 Eh
Thermal correction to Gibbs Free Energy 0.123594 Eh
Sum of electronic and zero-point Energies -657.760822 Eh
Sum of electronic and thermal Energies -657.746734 Eh
Sum of electronic and thermal Enthalpies -657.745790 Eh
Sum of electronic and thermal Free Energies -657.803248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3088 6.3258 -0.0107 6.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5494 -86.0412 -92.5042 15.8501 0.0878 0.2736

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