/1-phenylphospholane_oxide_+_Theosilane_in_THF T4_Theosilane

GENERAL INFO

Title:	/1-phenylphospholane_oxide_+_Theosilane_in_THF T4_Theosilane
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/9527
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:	-1556.36556862	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-10.3695	-6.2290	0.9369	12.1328

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-155.7882	-165.1854	-138.9180	-18.0186	4.0492	4.1879

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