GENERAL INFO

Title: /Optimized_Structures Molecule_(S)-2,3-allenol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34237
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C23H30O3Si
Calculation type: Single point Structure
Method(s): - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1407.07476352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4302 1.4893 -4.5000 5.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2645 -152.2439 -164.9273 4.6022 -14.0874 9.5309

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