GENERAL INFO

Title: /Fukui_indices_ benzyl_13-CN2_Rb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330635
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H4N2
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

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: -416.598772597 Eh

Energy Value Units
HF -416.5987726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -6.2811 0.0000 6.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3305 -51.7711 -57.7217 0.0009 0.0001 -0.0000

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