/Gas_Opt/B3LYP/Reactants/Epoxyhexane/SOLV SOLV

GENERAL INFO

Title:	/Gas_Opt/B3LYP/Reactants/Epoxyhexane/SOLV SOLV
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/17992
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 6 H 12 O 1
Calculation type:	Single point Structure
Method(s):	RB3LYP

ATOM INFO

Atomic coordinates [Å]

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	UFF
Solvent	1-Hexanol
	Eps= 12.510000
	Eps(inf)= 2.010157

JOB |

Energies

Energy	Value	Units
SCF Done:	-311.139854950	Eh

Energy	Value	Units
HF	-311.1398549	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1051	2.1705	0.8961	2.3506

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-43.4271	-47.7588	-44.0442	-4.2767	-1.5313	-1.1850

Report data

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