Table 5. Computed Dipole Moments D of Investigated Compounds 3a and 3b.
| compounds | methods | μx | μy | μz | μtotal |
|---|---|---|---|---|---|
| 3a | B3LYP | 0.2444 | 1.0410 | 1.8281 | 2.1180 |
| CAM-B3LYP | 0.2384 | 1.0545 | 1.8689 | 2.1591 | |
| LC-BLYP | 0.2328 | 1.0691 | 1.9109 | 2.2020 | |
| HF | 0.2848 | 1.1217 | 2.0971 | 2.3953 | |
| M06 | 0.2396 | 1.0206 | 1.8503 | 2.1267 | |
| M062X | 0.2332 | 1.0272 | 1.8534 | 2.1318 | |
| 3b | B3LYP | –1.8213 | 0.9229 | –1.9517 | 2.8246 |
| CAM-B3LYP | –1.8933 | 1.0585 | –2.0075 | 2.9555 | |
| LC-BLYP | –1.9710 | –1.9710 | –2.0792 | 3.1056 | |
| HF | –2.1419 | 1.3572 | –2.2276 | 3.3752 | |
| M06 | –1.8360 | 0.8490 | –1.9225 | 2.7907 | |
| M062X | –1.8227 | 1.0309 | –1.9750 | 2.8785 |