GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322001
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H39Cl2NRu
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2159.05959695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6021 2.4366 -0.9118 3.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5614 -221.2478 -214.3979 -13.2709 -0.4475 0.1280

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