M-TS0-4-H2

GENERAL INFO

Title:	M-TS0-4-H2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197459
Program:	Gaussian 09 ES64L-G09RevD.01
Author:	Yin, Fangqian
Formula:	C15H35CrNP2
Calculation type:	Geometry optimization TS
Method(s):	UM06L

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

1 4

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	MethylCycloHexane
	Eps= 2.024000
	Eps(inf)= 2.025214

JOB |

Energies

Energy	Value	Units
SCF Done:	-1416.81910406	Eh

Spin

S^2

S**2 before annihilation = 3.8013

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3824	1.7445	-1.4169	2.6385

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-108.4863	-123.8200	-131.9363	-3.0837	3.0691	1.9693

Report data

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