GENERAL INFO

Title: Job45_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331089
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1479.17910291 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.0284 -22.6094 -34.1684 57.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
23.5820 -95.0896 -25.8255 97.6026 173.0151 66.7118

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