Research Article
Density Functional Theory Study on Conformers of Benzoylcholine Chloride
Table 2
Electronic energies, and relative energies and mean calculated vibrational deviations between the conformers of BzChCl.
| | | Conformer I
| Conformer II
| Conformer III
| Conformer IV
|
| | Energy (Hartree/part.) |
−1133.243575
|
−1133.242015
|
−1133.239145
|
−1133.238584
| | Relative energy (kcal/mol) |
0.00
|
0.978
|
2.778
|
3.130
| | Vib. deviations |
0.00
|
6.219688
|
9.875208
|
6.393542
|
|
|
