GENERAL INFO

Title: /Single-Points TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79368
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36N2NiO
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: -2782.42240623 Eh

Energy Value Units
HF -2782.4224062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1448 -2.8914 -1.4673 11.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4218 -173.4103 -206.2585 -12.6963 -5.1982 0.6732

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