/Extra_Calculations/tBu_Ligand/Carbonate_tBu Carbonate_tBu

GENERAL INFO

Title:	/Extra_Calculations/tBu_Ligand/Carbonate_tBu Carbonate_tBu
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8215
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 94 H 138 Al 2 N 2 O 10
Calculation type:	Geometry optimization Minimum
Method(s):	RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

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:	-5012.16056413	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
23.0121	11.7155	18.1921	31.5874

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-623.3104	-455.5562	-766.0445	227.2801	-42.6676	144.3514

Report data

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