B3LYP/6-31G* | ||||
Parameter (a.u.) | 2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile | 2-Chloro-4,6-dimethylpyridine-3-carbonitrile | ||
Gas phase | PCM | Gas phase | PCM | |
r(rc) | 0.0217 | 0.0217 | 0.0220 | 0.0220 |
Ñ2r(rc) | 0.1694 | 0.1694 | 0.1717 | 0.1719 |
l1 | −0.0171 | −0.0171 | −0.0176 | −0.0176 |
l2 | 0.0876 | 0.0876 | 0.0883 | 0.0874 |
l3 | 0.0988 | 0.0988 | 0.1009 | 0.1021 |
|l1|/l3 | 0.1730 | 0.1730 | 0.1744 | 0.1724 |