GENERAL INFO

Title: /Single-Points ¹J
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79355
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29N2Ni
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 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: -2550.35222836 Eh

Energy Value Units
HF -2550.3522284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1995 0.0208 -0.2766 4.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7650 -121.8524 -168.2937 -7.2739 0.5266 3.4476

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