GENERAL INFO

Title: 000282270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H19Br3N2O2
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: -1376.76289277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0605 -5.3329 -1.2223 5.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4765 -190.7502 -233.9986 -7.2715 4.6066 2.2891

JOB |

Energies

Energy Value Units
SCF Done: -1376.76296387 Eh
Zero-point correction 0.390508 Eh
Thermal correction to Energy 0.421280 Eh
Thermal correction to Enthalpy 0.422224 Eh
Thermal correction to Gibbs Free Energy 0.322174 Eh
Sum of electronic and zero-point Energies -1376.372456 Eh
Sum of electronic and thermal Energies -1376.341684 Eh
Sum of electronic and thermal Enthalpies -1376.340740 Eh
Sum of electronic and thermal Free Energies -1376.440790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1452 -5.2716 -1.3436 5.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4200 -193.0821 -231.9906 -6.6254 6.7101 4.7133

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