GENERAL INFO

Title: /Figure 5b/Single_points Int2-2bc-dd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494506
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: -2298.79534630 Eh

Energy Value Units
HF -2298.7953463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7562 4.3102 16.6315 20.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6708 -209.0261 -237.5865 -6.3588 -51.2569 -16.3934

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