Table 4.
Calculated ground energy and dipole (Eg (eV) and μg (Debye) and excited states (λc (nm), f, μt (Debye) properties at M06/6-311++G** level.
| λ c | f | Transition | μ t | μ g | Eg | |
|---|---|---|---|---|---|---|
| 1 | 346 | 0.3696 | S0->S2 | 4.2122 | 9.9395 | -39110.0516632424 |
| 488 | 0.7821 | S0->S1 | 12.5691 | |||
| 2 | 334 | 0.3583 | S0->S3 | 3.9441 | 8.2282 | -40179.3249837085 |
| 469 | 0.6005 | S0->S1 | 9.2694 | |||
| 3 | 362 | 0.4713 | S0->S2 | 5.6102 | 10.8632 | -41248.562096415 |
| 531 | 0.9627 | S0->S1 | 16.8228 | |||
| 4 | 391 | 0.7373 | S0->S2 | 9.4835 | 13.5913 | -48546.3220781635 |
| 501 | 1.1375 | S0->S1 | 18.7683 | |||
| 5 | 360 | 0.3693 | S0->S7 | 4.3732 | 7.4602 | -54630.8843510249 |
| 652 | 0.5087 | S0->S1 | 10.9133 | |||
| 6 | 352 | 0.5553 | S0->S3 | 6.4272 | 2.3721 | -52188.2893297265 |
| 448 | 0.6647 | S0->S1 | 9.8138 | |||
| 7 | 341 | 0.6301 | S0->S4 | 7.0807 | 4.1917 | -52188.3070881576 |
| 451 | 0.8977 | S0->S1 | 13.3268 |