GENERAL INFO

Title: Re-TS3_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331980
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

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: -1479.21170087 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4216 -3.9328 -0.0925 20.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5964 -147.0547 -175.4632 -4.3737 4.2000 6.8757

Report data Creative Commons License
This HTML file Creative Commons License