GENERAL INFO

Title: /1-phenylphospholane_oxide_+_Theosilane_in_THF T1_Theosilane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C18H23O3PSi
Calculation type: Geometry optimization TS
Method(s): thf - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1556.36589780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2608 2.1029 -0.0976 8.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7838 -130.8930 -156.9211 -1.1293 -3.1898 -2.2663

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