Table 5.
The value of calculated dipole moment μ (D), polarizability (α) and first order hyperpolarizability (β) of title compound.
| Parameter | B3LYP/6–311++G (d,p) | Parameter | B3LYP/6–311++G (d,p) |
|---|---|---|---|
| βxxx | 513.923 | αxy | -5.153 |
| βxxy | -258.535 | αyy | 140.328 |
| βxyy | 18.607 | αxz | 21.459 |
| βyyy | -25.779 | αyz | 13.525 |
| βzxx | -97.159 | αzz | 93.072 |
| βxyz | 14.324 | α (a.u) | 156.329 |
| βzyy | -74.414 | α (e.s.u) | 2.32 × 10−23 |
| βxzz | -107.222 | Δα (a.u) | 426.984 |
| βyzz | -66.002 | Δα (e.s.u) | 6.33 × 10−23 |
| βzzz | -151.852 | μx | -1.432 |
| βtot (a.u) | 638.914 | μy | -0.992 |
| βtot (e.s.u) | 5.52 × 10−30 | μz | -0.439 |
| αxx | 235.589 | μ(D) | 1.797 |