GENERAL INFO

Title: /model_system TS-FGoct
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37159
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C35H48Cl2N2O2Ru
Calculation type: Single point Structure
Method(s): - Grimme-D3

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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2638.49542302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5229 -5.9363 -0.4662 6.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7311 -266.6686 -296.8454 -3.5644 1.6449 8.9544

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