GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322016
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: -2401.47197652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2714 -6.4121 4.9536 8.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3548 -259.0786 -245.5893 -0.6634 2.9472 14.9529

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