GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322005
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C33H41Cl2NORu
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: -2425.89452733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3143 -0.6377 -0.3138 0.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3357 -252.9420 -245.3250 -17.1566 6.7147 3.5479

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