| HOMO | LUMO | Gap | η | µ | Dipole moment |
B3LYP | −5.85 | −2.12 | 3.73 | 1.86 | 3.98 | 12.61 |
wB97XD | −8.03 | −0.20 | 7.82 | 3.91 | 4.12 | 11.59 |