Table 2.

Geometrical parameters calculated in HF/6-311++G(p, d).

	Cichoric Acid	Sodium Cichorate *	Copper(II) Cichorate (2+) **	Zinc (II) Cichorate (2+)	Nickel(II) Cichorate (2+)	Cobalt (II) Cichorate (2+)
Energy (Hartree)	−1742.43	−2065.08	−5019.01	−5296.64	−4766.91	−4503.67
Dipole moment (D)	1.27	11.19	8.88	2.21	3.83	9.02
Aj	0.995	0.996	0.996	0.992	0.989	0.995
BAC	0.896	0.907	0.911	0.876	0.861	0.903
HOMA	0.988	0.990	0.990	0.944	0.936	0.898
EN	0.001	0.001	0.008	0.338	0.041	0.001
GEO	0.011	0.009	0.001	0.018	0.041	0.010
I6	94.48	95.04	95.23	92.90	92.44	94.83
HOMO (Hartree)	−0.32693	−0.32718	−0.20416	−0.31634	−0.26857	−0.2818
LUMO (Hartree)	−0.22251	−0.22100	−0.19533	−0.22485	−0.24200	−0.25994
HOMO (eV)	−8.896	−8.903	−5.555	−8.608	−7.308	−7.668
LUMO (eV)	−6.055	−6.014	−5.315	−6.118	−6.585	−7.073
Energy gap	2.841	2.889	0.240	2.489	0.723	0.595
Ionization potential, I = −EHOMO	8.896	8.903	5.555	8.608	7.308	7.668
Electron Affinity, A = −ELUMO	6.055	6.014	5.315	6.118	6.585	7.073
Electronegativity, χ = (I + A)/2	7.475	7.455	5.440	7.363	6.947	7.371
Chemical potential, μ = −(I + A)/2	−7.475	−7.455	−5.440	−7.363	−6.947	−7.371
Chemical hardness, η = (I − A)/2	1.425	1.445	0.120	1.245	0.362	0.297
Chemical softness, S = 1/2η	0.351	0.346	4.167	0.402	1.383	1.681
Electrophilicity index, ω = μ2/2η	−2.623	−2.580	−22.667	21.778	66.743	91.332

* Neutral molecule, ** cation (2+).