. 2021 Aug 18;6(34):22357–22366. doi: 10.1021/acsomega.1c03078

Table 4. Calculated Values of the Dipole Moment [debye, (D)], Linear Polarizability (α, a.u.), and Third-Order NLO Polarizability (×10³ a.u.) at the M06/6-31G* Level of Theory.

μ and α components	amplitudes (a.u.)	γ components	amplitudes (×10³ a.u.)
μ_x	0.14	γ_xxxx	153.794
μ_y	–1.02	γ_yyyy	71.341
μ_z	–1.92	γ_zzzz	7.084
μ_tot (D)	2.182	γ_xxyy	71.882
α_xx	307	γ_xxzz	18.486
α_xy	–85	γ_yyzz	22.519
α_yy	279	⟨γ⟩	91.599
α_xz	–34	⟨γ⟩ (p-NA)^a	24.364
α_yz	15	η^b	3.75
α_zz	233
α_iso	272
α_aniso	756

γ of p-NA is also calculated at the M06/6-31G* level of theory.

η is the ratio between ⟨γ⟩ amplitudes of p-NA and compound A.

Table 4. Calculated Values of the Dipole Moment [debye, (D)], Linear Polarizability (α, a.u.), and Third-Order NLO Polarizability (×103 a.u.) at the M06/6-31G* Level of Theory.