Table 7 The calculated electric dipole moment (μ_tot D) the average polarizability (α_tot × 10⁻²⁴ esu) and the first hyperpolarizability (β_tot × 10⁻³¹ esu)

μ_x

2.9237

μ_y

−4.6995

μ_z

−0.2541

μ_tot (D)

5.5406

α_xx

−93.6767

α_xy

6.1433

α_yy

−119.8535

α_xz

−0.1725

α_yz

−4.4825

α_zz

−111.9369

α_tot (esu)

2.32632 × 10⁻²⁴

β_xxx

23.1945

β_xxy

−28.7842

β_xyy

20.1351

β_yyy

−51.2342

β_xxz

−32.9779

β_xyz

−12.6553

β_yyz

−7.0618

β_xzz

5.9903

β_yzz

8.6308

β_zzz

6.4779

β_tot (esu)

5.6583 × 10⁻³¹