GENERAL INFO

Title: /Single-Point_SI_Additional ¹TS_s15_c1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79318
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: -4348.49799590 Eh

Energy Value Units
HF -4348.4979959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1338 1.9672 0.3020 13.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0195 -242.2316 -269.1668 -7.6635 -10.0256 4.4848

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