/1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Dioxane_373K H2SiPh2_H2SiPh2

GENERAL INFO

Title:	/1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Dioxane_373K H2SiPh2_H2SiPh2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/9557
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Fianchini, Mauro
Formula:	C12H12Si
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:	-753.958064468	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	-1.0072	0.0000	1.0072

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-74.3282	-82.2057	-85.3142	0.0000	-3.9465	0.0000

Report data

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