GENERAL INFO

Title: Job42_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331095
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: -1479.17879510 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.1665 -22.6753 -34.1419 57.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
23.6358 -94.7300 -25.3565 97.9513 173.3119 66.7535

Report data Creative Commons License
This HTML file Creative Commons License