GENERAL INFO

Title: Si-TS2_opt-part1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331038
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: 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: -1479.17935345 Eh

Spin

S^2

S**2 before annihilation = 1.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.6142 -37.3548 -2.6301 58.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
90.1514 -0.0419 -178.3150 174.9475 14.5083 12.9849

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