Table 7.

Dipole moment, polarizability and hyperpolarizability of M1–M6.

Dipole moment
Parameter	M1	M2	M3	M4	M5	M6
μx	3.2717	2.4264	−4.4201	4.22	1.2246	−3.7596
μy	−2.0652	−2.9515	−2.3989	−4.2089	4.9235	1.4025
μz	−2.4399	1.3697	2.1446	−2.4754	1.5946	3.2168
μtot	4.57	4.06	5.47	6.45	5.32	5.14
Polarizability/a.u.
αxx	−242.284	−236.429	−258.740	−246.939	−237.601	−255.538
αxy	11.3659	14.9274	−13.1037	6.41700	−31.0350	−6.7400
αyy	−218.433	−225.704	−184.970	−203.456	−211.066	−262.856
αxz	12.0644	−4.6114	10.8756	12.2329	−4.94560	13.6039
αyz	−16.3197	−2.0474	10.8167	−16.7704	−25.3816	6.80760
αzz	−206.567	−202.342	−216.967	−208.855	−215.010	−217.261
αtot	−222.428	−221.491	−220.225	−219.749	−221.226	−245.218
α × 10−23 esu	3.29	3.28	3.26	3.26	3.28	3.63
Hyperpolarizability/a.u.
βxxx	415.4398	307.9092	−499.813	399.1294	296.4138	−451.768
βxxy	−143.263	−61.1607	−94.8057	−99.1944	215.4269	−151.772
βxyy	160.3521	223.159	−36.6282	215.598	85.0875	−278.063
βyyy	−5.6029	−50.0772	−72.1537	−181.966	262.2293	244.9397
βxxz	−37.1159	8.9984	42.1252	−29.5710	−7.1656	55.6498
βxyz	84.942	−9.2125	34.8642	81.0249	105.6754	53.0815
βyyz	−31.9896	53.7171	−11.3035	−51.069	27.7063	100.8334
βxzz	103.2154	62.224	−149.912	109.4585	108.3569	−91.1906
βyzz	−4.1993	13.766	−18.9092	2.0788	18.0156	−6.0768
βzzz	5.8459	−20.1728	−5.7925	4.1569	−6.0768	−0.3585
βtot	698.9145	602.749	711.516	779.86	697.037	840.259
β × 10−30 esu	6.04	5.21	6.15	6.74	6.02	7.26

For (α): 1 a.u. = 0.1482 × 10⁻²⁴ esu and for (β): 1 a.u. = 8.6393 × 10⁻³³ esu).