GENERAL INFO

Title: /model_system TS-HLlact
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37171
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C37H52Cl2N2O2Ru
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: -2717.13370253 Eh

Energy Value Units
HF -2717.1337025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 -3.0794 3.9611 5.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2743 -280.2576 -298.6749 -5.9794 -13.1046 -15.5764

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