GENERAL INFO

Title: /Fukui_indices_ py-Cl-CO-NHphphCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330604
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H12Cl2N2O
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: -1798.00030601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5970 0.6805 5.5568 6.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2070 -118.1243 -146.8279 11.9563 -10.5445 -1.7178

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