GENERAL INFO

Title: /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Dioxane_373K T2_H2SiPh2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C22H25OPSi
Calculation type: Geometry optimization TS
Method(s): RM062X - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.079130
Eps(inf)= 1.922800

JOB |

Energies

Energy Value Units
SCF Done: -1559.44557558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0750 -0.3200 1.6834 2.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8720 -156.0844 -159.7425 -9.1389 -3.5677 0.7606

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