GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ_C6H6 Ru21_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312016
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C34H52Cl2N2Ru
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: -2450.05075419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4003 -3.4266 -0.1459 3.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4058 -261.0101 -260.6533 -1.3777 18.3574 -1.4486

Report data Creative Commons License
This HTML file Creative Commons License