NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations

Table 6

Total static dipol moment (𝜇), the mean polarizability (⟨𝛼⟩), the anisotropy of the polarizability (Δ𝛼), and the mean first-order hyperpolarizability (⟨𝛽⟩) for Sarcosine-maleic acid molecule.

Property	PNA	HF/6-31++G(d,p)	B3LYP/6-31++G(d,p)
𝜇𝑥		−11.66 Debye	−2.38 Debye
𝜇𝑦		2.88 Debye	3.93 Debye
𝜇𝑧		−1.62Debye	−3.22 Debye
𝜇	2.44 Debye^a	12.12 Debye	5.61 Debye
𝛼𝑥𝑥		134.96 a.u.	149.33 a.u.
𝛼𝑦𝑦		99.84 a.u.	103.83 a.u.
𝛼𝑧𝑧		77.19 a.u.	105.16 a.u.
⟨𝛼⟩	22×10^−24cm^3b	15.41×10^−24esu	17.70×10^−24esu
Δ𝛼		7.47×10^−24esu	6.65×10^−24esu
𝛽𝑥𝑥𝑥		−189.68a.u.	−272.95 a.u.
𝛽𝑥𝑦𝑦		17.40 a.u.	−30.49 a.u.
𝛽𝑥𝑧𝑧		10.67 a.u.	36.84 a.u.
𝛽𝑦𝑦𝑦		−18.49a.u.	10.82 a.u.
𝛽𝑥𝑥𝑦		116.03 a.u.	56.24 a.u.
𝛽𝑦𝑧𝑧		−12.86a.u.	29.36 a.u.
𝛽𝑧𝑧𝑧		−46.40a.u.	−3.90 a.u.
𝛽𝑥𝑥𝑧		4.12 a.u.	26.43 a.u.
𝛽𝑦𝑧𝑧		11.38 a.u.	−8.64 a.u.
𝛽	15.5×10^−30esu^c	1598.70×10^−33esu	2452.18×10^−33esu

^{a, b, c} PNA results are taken from references [65–67].