GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ_C6H6 Ru12_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312023
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C33H37Cl2N3Ru
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: -2457.76949471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0262 0.8940 0.7143 1.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2915 -251.5124 -233.5834 -26.6522 2.2104 -0.3011

JOB |

Energies



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