GENERAL INFO

Title: /model_system Koct
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37146
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C38H48Cl2N2O3Ru
Calculation type: Single point Structure
Method(s): RB3LYP - 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: -2828.12235453 Eh

Energy Value Units
HF -2828.1223545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6098 -4.5202 -1.8230 6.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5136 -294.7063 -308.2667 -14.0533 -0.2693 10.4710

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