Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone

Table 7

Based on DFT calculations using the 6-31 + G(d,p) basis set, values for the BDSC dipole moment, polarizability, and first-order hyperpolarizability were calculated.

Parameters	B3LYP/6-31G(d,p)	Parameters	B3LYP/6-31G(d,p)	Parameters	B3LYP/6-31G(d,p)
µx	0.844	αxx	99.958	βxxx	181.509
µy	0.882	αxy	43.615	βxxy	92.628
µz	1.097	αyy	128.789	βxyy	57.626
µ	1.641	αxz	39.788	βyyy	143.799
		αyz	32.319	βxxz	173.694
		αzz	187.061	βxyz	162.743
		αtot	138.602	βyyz	269.932
		αtotesu	20.5409 × 10^−24 esu	βxzz	167.438
				βyzz	231.553
				βzzz	240.979
				βtot	7.975 × 10^−30 esu