Inhibition of Aluminium Corrosion in 1.0 M HCl by Caffeine: Experimental and DFT Studies

Table 4

Molecular properties of caffeine calculated with B3LYP/6-31G (d).

Parameter	Value
(eV)
(eV)
(eV)	5.140
(eV)	5.959
(eV)	0.819
(eV)	3.389
(eV)	2.570
(eV^−1)	0.389
(Debye)	3.835
	0.173
(eV)	2.234
TE (a. u)