Table 3.

Axial Quadrupole Moment Q_zz (in Debye Å)

l	idl_DFT	idl_α	idl_β	opt_DFT	opt_α	opt_β
2	22.78	20.92		13.43	10.59
3	31.83	28.34		25.00	20.99
4	39.19	36.06		29.76	24.51
5	47.44	43.67	43.67	36.34	30.50	30.50
6	57.63	52.19	52.19	47.61	40.69	40.69
7	66.03	60.55	60.23	55.06	46.81	46.84
8	74.92	68.97	68.63	63.19	53.93	53.83
9	86.23	78.40	78.12	75.55	65.32	64.26
10	95.58	87.55	87.19	84.00	72.47	71.90
11	105.29	96.95	96.55	92.90	80.28	79.96
12	117.64	107.23	106.87	106.24	92.29	91.07

DFT stands for direct quadrupole output from B3LYP/6-31G* level calculations. Definitions of idl, opt, α and β are the same as in Table 2.