TABLE IV.
Average Dipole Moments (Debye) and Average Dipole Moments (〈μ〉) Derived from EA Charges for the α- and β-Anomers of 1–3.
| Charge Protocol | 1α | 1β | 2α | 2β | 3α | 3β | |
|---|---|---|---|---|---|---|---|
| ESP | 〈μ〉 | 3.17 | 3.07 | 3.57 | 3.54 | 3.63 | 3.88 |
| 〈μ from EA charges〉 | 3.86 | 3.86 | 4.29 | 4.18 | 4.32 | 4.60 | |
| RESP | 〈μ〉 | 3.15 | 3.06 | 3.56 | 3.53 | 3.61 | 3.88 |
| 〈μ from EA charges〉 | 3.77 | 3.75 | 4.22 | 4.12 | 4.14 | 4.45 | |
| Mulliken | 〈μ〉 | 4.30 | 4.16 | 5.23 | 6.32 | 5.35 | 6.98 |
| 〈μ from EA charges〉 | 4.78 | 4.68 | 5.70 | 6.66 | 5.85 | 7.45 | |
| SCFa 〈μ〉 | 3.17 | 3.07 | 3.57 | 3.53 | 3.63 | 3.88 |
a
Computed from the HF/6-31G* wave function.