GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322011
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C31H38Cl2N2ORu
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: -2402.68287365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9677 1.1315 0.2305 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9627 -230.7545 -252.9254 -6.5854 13.3525 8.3779

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