Table 6.
The calculated dipole moment μ(D), polarizability (α0), first-order hyperpolarizability, (βtot) values of the DAHA molecule
| Parameters | B3LYP/6-311++G(d,p) | Urea | Parameters | B3LYP/6-311++G(d,p) | Urea |
|---|---|---|---|---|---|
| µX | 8.7347 | –0.806 | βXXX | 164.5451 | 23.748 |
| µY | 8.0445 | 1.543 | βYYY | 35.1255 | 44.220 |
| µZ | –3.0290 | –0.008 | βZZZ | –5.9980 | –1.062 |
| µ(D) | 12.2549 | –1.741 | βXYY | 3.9851 | –55.468 |
| αXX | –98.1134 | 37.245 | βXXY | 53.2645 | 17.376 |
| αXY | –20.5323 | –0.194 | βXXZ | –53.6373 | –0.489 |
| αYY | –53.9168 | 37.988 | βXZZ | 0.6682 | –19.037 |
| αXZ | –1.0862 | 0.052 | βYZZ | 7.4760 | 33.038 |
| αYZ | –2.8356 | –0.063 | βYYZ | 2.1061 | –0.531 |
| αZZ | –68.0395 | 24.012 | βXYZ | 15.3534 | 0.034 |
| α0(e.s.u) | –10.87 × 10–24 | 0.9771 × 10–23 | βtot (e.s.u) | 1.752 × 10–30 | 0.927 × 10–30 |