GENERAL INFO

Title: ni_picyne_3_ts_3_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271263
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C66H36Ni
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -4045.11868542 Eh

Energy Value Units
HF -4045.1186854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2230 1.2195 0.5858 1.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.3976 -324.0151 -389.4586 -5.9984 17.2843 9.2609

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