* | βxxx | βxxy | βxyy | βyyy | βxxz | βxyz | βyyz | βxzz | βyzz | βzzz | βii (esu) |
DFT/6-311+G(dp) | 147.4 | 13.71 | 8.358 | −5.069 | −0.002 | −0.002 | 0.0007 | −1.7970 | 3.3174 | 0.003 | 1.334 × 10?30 |
HF/6-311G | 149.3 | 14.31 | 6.997 | −4.871 | −0.004 | −0.002 | 0.0008 | −1.9195 | 3.6094 | 0.003 | 1.338 × 10?30 |