Table 8.
The values of calculated dipole moment μ (D), polarizability (α0), first order hyperpolarizability (βtot) components of 5TDOP.
| Parameters | B3LYP/6-311++G(d,p) | Parameters | B3LYP/6-311++G(d,p) |
|---|---|---|---|
| μx | -0.57599 | βxxx | -400.17730 |
| μy | -0.19195 | βxxy | -114.56300 |
| μz | 0.59710 | βxyy | 9.24335 |
| μ(D) | 0.85160 | βyyy | -25.70450 |
| αxx | 272.59830 | βzxx | 135.45640 |
| αxy | 8.42020 | βxyz | 8.39180 |
| αyy | 238.46580 | βzyy | 102.77320 |
| αxz | 2.61330 | βxzz | -65.19154 |
| αyz | -12.16064 | βyzz | 36.23500 |
| αzz | 146.81810 | βzzz | 231.66410 |
| α0 (e.s.u) | 3.2499 × 10−23 | βtot (e.s.u) | 5.7285X10−30 |
| Δα(e.s.u) | 7.1938 x10−23 |