GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322017
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C31H36Cl2N2ORu
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: -2401.48806567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5526 -0.2209 0.8667 1.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5000 -251.0866 -225.3319 9.2576 -5.0811 15.5961

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