Table 9. Dipole Moments and Static Electronic Polarizabilities of the Molecule 3 Calculated with B3LYP/6-311G(d,p), CAM-B3LYP/6-311G(d,p), and M06-2X/6-311G(d,p) Levels of Theory.
| property | urea |
molecule 3 |
||||
|---|---|---|---|---|---|---|
| B3LYP | CAM-B3LYP | M06-2X | B3LYP | CAM-B3LYP | M06-2X | |
| μx | 0.0012 | 0.0014 | 0.0000 | –2.5628 | –2.5084 | –2.4506 |
| μy | –3.6204 | –3.6204 | –3.6049 | 2.2797 | 2.2452 | 2.2356 |
| μz | 0.0004 | 0.0001 | 0.0000 | –0.0981 | –0.0957 | –0.0983 |
| μa | 3.6204 | 3.6964 | 3.6049 | 3.4314 | 3.3678 | 3.3186 |
| αxx | –17.4265 | –17.3455 | –17.4046 | –106.5586 | –106.1839 | –104.7016 |
| αyy | –24.9745 | –24.978 | –25.0079 | –114.7163 | –114.8909 | –113.9694 |
| αzz | –24.9976 | –25.0503 | –25.0713 | –115.7369 | –116.0649 | –116.3475 |
| ⟨α⟩b | –22.2697 | –22.2333 | –22.2696 | –112.3373 | –112.3799 | –111.6728 |
| (Δα)b | 8.9713 | 8.9686 | 9.1274 | 15.9477 | 16.40179 | 17.2993 |
| βtotalc | 11.9617 | 12.3879 | 11.9143 | 57.6441 | 57.3569 | 55.5248 |
a
In Debye.
b
In (×10–23) esu.
c
In (×10–30) esu.