/Suggested_Synthesis_Theosilane I1_with_NMe3

GENERAL INFO

Title:	/Suggested_Synthesis_Theosilane I1_with_NMe3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/9595
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Fianchini, Mauro
Formula:	C9H14ClNSi
Calculation type:	Geometry optimization Minimum
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	Toluene
	Eps= 2.374100
	Eps(inf)= 2.238315

JOB |

Energies

Energy	Value	Units
SCF Done:	-1155.83350114	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.2764	-5.2874	3.4846	6.4598

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.6467	-88.2873	-90.6273	7.3788	-3.4885	2.9295

Report data

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