GENERAL INFO

Title: F8_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/41089
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C46H69Cl2IN2O3RuSi
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: -3731.16764820 Eh

Energy Value Units
HF -3731.1676482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2336 -3.9077 1.6509 5.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.4824 -370.9321 -408.6259 -9.2556 -16.5236 -10.8978

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