GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322028
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H27Cl2OPRu
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: -2513.63652596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0135 -1.6574 4.8939 9.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2501 -207.0227 -234.3178 0.9778 -24.1252 6.5093

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