Table 1.

Calculated total (E), dipolar moment (μ), volume (V) and population values of free base, cationic and hydrochloride species of tacrine in gas phase and aqueous solution by using the B3LYP method and different basis sets.

B3LYP METHOD
FREE BASE
GAS PHASE
Basis set	E (Hartrees)	EZPVE (Hartrees)	μ (Debye)	V (Å3)
6-31G*	−613.3470	−613.1002	3.38	221.0
6-311G*	−613.4756	−613.2300	3.50	220.6
6-311++G**	−613.5076	#	3.48	220.3
AQUEOUS SOLUTION
6-31G*	−613.3615	−613.1149	5.58	221.2
6-311G*	−613.4919	−613.2466	5.94	220.7
CATIONIC
GAS PHASE
Form I/6-311G*	−613.8823	−613.6225	0.68	223.0
Form II/6-311G*	−613.8233	−613.5636	9.21	224.4
AQUEOUS SOLUTION
Form I/6-311G*	−613.9638	−613.7043	0.68	222.6
Form II/6-311G*	−613.9328	−613.6723	14.05	223.6
HYDROCHLORIDE/6-311G*
GAS PHASE
Form I/6-311G*	−1074.3319	−1074.0737	14.25	247.2
Form II/6-311G*	−1074.3138	−1074.0586	3.94	250.0
Form III/6-311G*	−1074.3185	−1074.0598	16.39	246.9
Form III/6–311++G**	−1074.3524	−1074.0953	15.57	246.4
AQUEOUS SOLUTION
Form I/6-311G*	−1074.3771	−1074.1183	22.06	249.7
Form II/6-311G*	−1074.3516	−1074.0918	12.74	250.3
Form III/6-311G*	−1074.3750	−1074.1155	20.42	248.7

#: Uncorrected by ZPVE due to that was not possible to obtain the frequencies calculations.