GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322007
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C26H36Cl2N2Ru
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: -2135.85237386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4510 0.3946 -0.5115 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8116 -225.1861 -203.2760 3.8789 1.9689 -11.9387

Report data Creative Commons License
This HTML file Creative Commons License