GENERAL INFO

Title: Re-TS1_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331983
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: -1479.13832606 Eh

Spin

S^2

S**2 before annihilation = 2.0295

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7236 -1.3782 -10.9802 14.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9850 -140.1056 -143.7531 -4.7869 42.8960 -10.8439

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