/THF TS-9-3-Cl-PMe3

GENERAL INFO

Title:	/THF TS-9-3-Cl-PMe3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6206
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Funes-Ardoiz, Ignacio
Formula:	C 12 H 23 Cl 1 Ni 1 P 2
Calculation type:	Single point Structure
Method(s):	RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

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:	-1783.72865959	Eh

Energy	Value	Units
HF	-1783.7286596	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.3404	6.1598	-5.7308	11.1654

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-134.0190	-112.1641	-121.3025	-9.5457	1.1847	-7.4099

Report data

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