GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322023
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H45Cl2OPRu
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: -2524.46384246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5628 -0.1021 1.2819 1.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1585 -226.1545 -230.8414 -8.0871 8.9789 10.7878

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