/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh Carbonate_Oh

GENERAL INFO

Title:	/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh Carbonate_Oh
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8080
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 31 H 36 Al 1 N 1 O 7
Calculation type:	Single point Structure
Method(s):	- Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

0 1

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:	-2026.87082863	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.8192	8.9574	12.9182	15.8248

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-255.4923	-70.3504	-163.6999	4.7032	44.5087	129.6711

Report data

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