GENERAL INFO

Title: /reac_prod_actspec_cyc/sp s7_open
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3445
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S7
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 C1 NOp 1

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: -2787.79169297 Eh

Energy Value Units
HF -2787.791693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -7.2407 0.0008 7.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7867 -117.0899 -111.2457 0.0000 -14.9142 0.0019

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