GENERAL INFO

Title: /Single-Point_SI_Additional ¹TS_s15_c2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79317
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO5PK3
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -4348.49316200 Eh

Energy Value Units
HF -4348.493162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7895 4.8703 6.3098 11.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2366 -240.5395 -321.5082 4.5387 -6.2714 -14.7067

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