GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ_C6H6 Ru19_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312019
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C26H36Cl2N2Ru
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UAHF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -2135.85961927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 -0.0703 0.9722 3.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0529 -228.5834 -198.8745 3.2455 -0.8438 -12.0958

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