GENERAL INFO

Title: 000267240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Br3NO2
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: -820.736093907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4944 4.9842 3.0852 6.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4102 -147.9274 -154.0916 4.0439 -13.1601 -1.6105

JOB |

Energies

Energy Value Units
SCF Done: -820.736098257 Eh
Zero-point correction 0.188232 Eh
Thermal correction to Energy 0.207885 Eh
Thermal correction to Enthalpy 0.208829 Eh
Thermal correction to Gibbs Free Energy 0.136255 Eh
Sum of electronic and zero-point Energies -820.547867 Eh
Sum of electronic and thermal Energies -820.528213 Eh
Sum of electronic and thermal Enthalpies -820.527269 Eh
Sum of electronic and thermal Free Energies -820.599843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0064 4.9449 -2.8491 6.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9565 -147.5503 -156.1771 -4.5788 -11.5424 2.7961

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