GENERAL INFO

Title: /Figure 5b/Single_points Int1-2bc-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494504
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C29H23Cl2N3Ru
Calculation type: Single point Structure
Method(s): wB97XD - Grimme-D2

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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -2298.79639688 Eh

Energy Value Units
HF -2298.7963969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5627 -0.4562 18.0918 19.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2175 -192.9236 -255.8130 2.9883 45.0738 2.2284

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