GENERAL INFO

Title: /reac_prod_actspec_cyc/sp s
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3451
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group OH NOp 48

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -398.410372689 Eh

Energy Value Units
HF -398.4103727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9348 -27.9348 -27.9348 -0.0000 -0.0000 0.0000

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