GENERAL INFO

Title: 46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480720
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C11H9BBr9IrN6
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -24045.0247035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8950 0.8419 0.2558 1.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.7634 -269.2968 -277.8402 16.9906 -12.1528 4.9104

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