GENERAL INFO

Title: /Fukui_indices_ py-CN-Brmeta
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330595
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C6H3BrN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -2911.24557035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6647 -8.1131 0.0000 8.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0082 -74.0036 -64.3457 -4.9295 -0.0000 0.0001

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