GENERAL INFO

Title: /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T5a_H2HOSiPh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C16H21O2PSi
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 Toluene
Eps= 2.196300
Eps(inf)= 2.131890

JOB |

Energies

Energy Value Units
SCF Done: -1403.69459114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0123 1.7058 0.2873 2.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5199 -128.8852 -131.0861 -11.2204 -5.5274 -5.1624

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