GENERAL INFO

Title: ni_picyne_4_ts_1_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271235
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C88H48Ni
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: -4890.60929391 Eh

Energy Value Units
HF -4890.6092939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3008 0.6616 -1.4217 1.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.4873 -478.1746 -482.2169 -0.9880 4.2338 1.4508

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