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 |