FMO energies a.u., polarizability, α, and dipole moments μ (Debye) of I, B, IA, IB, IC, ID and IE.
I | B | IA | IB | IC | ID | IE | ||
---|---|---|---|---|---|---|---|---|
E LUMO | −0.08566 | −0.102238 | −0.09260 | −0.09236 | −0.09241 | −0.09252 | −0.09325 | |
E HOMO | −0.21264 | −0.229590 | −0.21643 | −0.21639 | −0.21641 | −0.21645 | −0.21483 | |
ΔEHOMO–LUMO | 0.12698 | 0.127352 | 0.12383 | 0.12403 | 0.12400 | 0.12393 | 0.12158 | |
μ | X | −3.1834 | 1.432154 | −4.7983 | 4.6656 | −4.6721 | −4.7045 | 4.3046 |
Y | −3.3243 | 0.8944709 | 0.4310 | −0.5293 | −0.6937 | −0.8832 | −1.2000 | |
Z | 0.1063 | 0.0782323 | −0.0001 | −0.0002 | 0.0004 | −0.0004 | 0.4717 | |
Total | 4.6039 | 4.2964 | 4.8176 | 4.6955 | 4.7233 | 4.7867 | 4.4936 | |
Polarizability α | 353.77 | 182.53 | 535.49 | 559.57 | 583.29 | 606.86 | 652.76 |