/NMR_IR/NMR/B3LYP/OH/Glycidol/Opt Opt

GENERAL INFO

Title:	/NMR_IR/NMR/B3LYP/OH/Glycidol/Opt Opt
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8411
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 3 H 6 O 2
Calculation type:	Geometry optimization Minimum
Method(s):	RB3LYP

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	Chloroform
	Eps= 4.711300
	Eps(inf)= 2.090627

JOB |

Energies

Energy	Value	Units
SCF Done:	-268.435383606	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2173	-0.8353	1.0787	1.8284

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.3799	-42.7436	-21.6983	8.8501	12.0878	7.0375

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