Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

Table 5

Calculated electric dipole moment, polarizability, and first-order hyperpolarizability of 3M2VPP.

Parameters	B3LYP/6-311++G (d, p)	Parameters	B3LYP/6-311++G (d, p)
μ x	−8.8313	β xxx	−27.9812
μ y	1.1298	β xxy	13.3782
μ z	0.2376	β xyy	−21.3378
μ (D)	8.9064	β yyy	11.3499
α xx	−77.4601	β zxx	16.8041
α xy	7.9872	β xyz	−17.5345
α yy	−83.7978	β zyy	−4.4329
α xz	2.3012	β xzz	21.2853
α yz	−4.0765	β yzz	−0.2132
α zz	−93.5580	β zzz	1.8827
α tot (esu)	84.938 × 10^−24	β tot (esu)	39.878 × 10^−31