|
Parameters |
B3LYP/6-31G(d,p) |
| αxx |
128.2024 |
| αxy |
24.2041 |
| αyy |
155.8194 |
| αxz |
2.1473 |
| αyz |
-1.5916 |
| αzz |
77.8992 |
| αtot(esu) |
1.78788 X 10-23esu |
| βxxx |
30.1831 |
| βxxy |
188.5593 |
| βxyy |
385.1353 |
| βyyy |
441.4975 |
| βxxz |
-17.8771 |
| βxyz |
-17.9602 |
| βyyz |
-6.9665 |
| βxzz |
-21.2118 |
| βyzz |
-22.5177 |
| βzzz |
6.6632 |
| βtot(esu) |
6.258 X 10-30esu |
| µx |
-0.4435721 |
| µy |
-1.9297488 |
| µz |
0.0928694 |
| µ |
1.98224 |
|