GENERAL INFO

Title: 000259926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Br2NO2
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: -807.971024804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3275 5.6964 -0.0006 5.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1119 -125.0867 -136.4703 3.2723 -0.0008 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -807.971031461 Eh
Zero-point correction 0.198964 Eh
Thermal correction to Energy 0.216172 Eh
Thermal correction to Enthalpy 0.217116 Eh
Thermal correction to Gibbs Free Energy 0.150677 Eh
Sum of electronic and zero-point Energies -807.772067 Eh
Sum of electronic and thermal Energies -807.754859 Eh
Sum of electronic and thermal Enthalpies -807.753915 Eh
Sum of electronic and thermal Free Energies -807.820354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9172 5.0700 0.0011 5.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4565 -126.7465 -136.4707 -11.4493 0.0041 0.0051

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