GENERAL INFO

Title: /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Dioxane_373K I4_H2SiPh2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C22H25O2PSi
Calculation type: Geometry optimization Minimum
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: -1634.75671233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5515 -1.2090 0.6883 2.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6597 -157.3205 -160.4019 2.9311 -8.6733 -0.5997

Report data Creative Commons License
This HTML file Creative Commons License