FCb-trans-trans-solv

GENERAL INFO

Title:	FCb-trans-trans-solv
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/370
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	González Fabra, Joan
Formula:	C 48 H 62 Al 1 Cl 1 N 1 O 7
Calculation type:	Single point Structure
Method(s):	RB97D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

-1 1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	1-Hexanol
	Eps= 12.510000
	Eps(inf)= 2.010157

JOB |

Energies

Energy	Value	Units
SCF Done:	-2464.25798761	Eh

Energy	Value	Units
HF	-2464.2579876	Eh

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.1044	-23.1300	6.0714	24.1143

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-385.9764	-529.8860	-388.0870	-12.3757	1.6216	40.8857

Report data

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