/pKa/Single_Points THF_SP

GENERAL INFO

Title:	/pKa/Single_Points THF_SP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/39484
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Limburg, Bart
Formula:	C4H9O
Calculation type:	Single point Structure
Method(s):	- Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

1 1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	DiMethylSulfoxide
	Eps= 46.826000
	Eps(inf)= 2.007889

JOB |

Energies

Energy	Value	Units
SCF Done:	-232.815549450	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
12.6392	10.7901	-2.0528	16.7449

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
11.7297	-0.0891	-24.9495	28.5367	-5.1373	-7.4521

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