| Quantity |
Value |
| Route |
#N B3LYP/3-21G SP |
| Stoichiometry |
C20H30O |
| Symmetry |
C1 |
| Basis |
3-21G |
| B3LYP Energy |
-850.434942149 Hartree |
| Rotational Constants |
| Constant |
Frequency (GHz) |
Frequency (cm-1) |
| a |
.4128745 |
0.01377201090 |
| b |
.1491096 |
0.00497376088 |
| c |
.1308851 |
0.00436585700 |
|
|
| Dipole Moment |
| 2.2986 Debye |
 |
|
| Partial Charges |
| Atom |
Symbol |
Charge |
|
| 1 |
C |
-.384153 |
| 2 |
C |
-.404946 |
| 3 |
C |
.034549 |
| 4 |
C |
.046739 |
| 5 |
C |
-.201311 |
| 6 |
C |
-.319679 |
| 7 |
H |
.179685 |
| 8 |
C |
-.499452 |
| 9 |
H |
.174932 |
| 10 |
C |
-.508651 |
| 11 |
H |
.183991 |
| 12 |
C |
-.596857 |
| 13 |
H |
.222814 |
| 14 |
H |
.192169 |
| 15 |
H |
.183771 |
| 16 |
H |
.186575 |
| 17 |
H |
.193574 |
| 18 |
H |
.186843 |
| 19 |
H |
.197678 |
| 20 |
H |
.192999 |
| 21 |
H |
.182544 |
| 22 |
H |
.187754 |
| 23 |
H |
.195280 |
| 24 |
H |
.188396 |
| 25 |
C |
-.214776 |
| 26 |
C |
-.164658 |
| 27 |
C |
.020657 |
| 28 |
C |
-.614365 |
| 29 |
H |
.211002 |
| 30 |
H |
.194622 |
| 31 |
H |
.192443 |
| 32 |
C |
-.209963 |
| 33 |
C |
-.240203 |
| 34 |
C |
-.172650 |
| 35 |
C |
.032453 |
| 36 |
C |
-.280344 |
| 37 |
C |
.214940 |
| 38 |
O |
-.421589 |
| 39 |
H |
.186266 |
| 40 |
H |
.191977 |
| 41 |
H |
.246913 |
| 42 |
H |
.183208 |
| 43 |
C |
-.617798 |
| 44 |
H |
.210733 |
| 45 |
H |
.203537 |
| 46 |
H |
-.000971 |
| 47 |
H |
.219294 |
| 48 |
H |
.219874 |
| 49 |
H |
.001626 |
| 50 |
H |
.208365 |
| 51 |
H |
.184158 |
|
|
| Server |
mac-server.chem.upenn.edu (22200) |
| CPU time |
1013.4 sec |
| Quote |
HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 |