Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study

Table 2

Calculated energy values for strictosidine in methanol using B3LYP/6-31G(d) and B3LYP/6-311++G(2d,p).

Basis set	B3LYP/6-31G(d)	B3LYP/6-311++G(2d,p)
Energy (a.u.)	−1835.80	−1836.39
Dipole moment	5.30 Debye	5.50 Debye
(eV)	−5.28	−5.60
(eV)	−0.83	−1.19
(eV)	4.45	4.40
(eV)	−5.89	−6.20
(eV)	−0.18	−0.62
(eV)	5.71	6.80
Hardness ()	2.22	2.20
Chemical potential ()	−3.06	−3.40
Electronegativity ()	3.06	3.40
Electrophilicity index ()	2.11	2.63
Nucleophilicity index (N)	5.82	5.91