/Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2 Scan_2

GENERAL INFO

Title:	/Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2 Scan_2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/7983
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 4 H 6 O 4
Calculation type:	Single point Structure
Method(s):	- Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 1

Frozen section

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	SMD-Coulomb.
Solvent	Butanone
	Eps= 18.246000
	Eps(inf)= 1.901089

JOB |

Energies

Energy	Value	Units
SCF Done:	-456.786692283	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2275	-1.4181	0.1437	1.4434

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-43.7671	-72.2499	-43.8160	-0.5410	5.4728	-3.1759

Report data

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