GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322004
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: -2425.88021180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0571 5.5940 7.7369 9.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5155 -254.0862 -283.5467 -4.4168 -4.2215 -21.4317

Report data Creative Commons License
This HTML file Creative Commons License