GENERAL INFO

Title: /1-phenylphospholane_oxide_+_Theosilane_in_THF T3_Theosilane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C18H23O3PSi
Calculation type: Geometry optimization TS
Method(s): RM062X - 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: -1556.37288534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1872 0.8624 0.6127 1.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2748 -133.1043 -149.8114 4.8838 -4.6953 -0.5889

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