Quantity |
Value |
Route |
#N CIS=(NStates=10)/3-21G |
Stoichiometry |
C20H28O |
Symmetry |
C1 |
Basis |
3-21G |
HF Energy |
-843.312191160 Hartree |
MP2 Energy |
-845.31691480767 Hartree |
Excitation Energy |
3.6367 eV |
Excited State Energy |
-843.178544967595 Hartree |
Rotational Constants |
Constant |
Frequency (GHz) |
Frequency (cm-1) |
a |
.5612951 |
0.01872278922 |
b |
.0969659 |
0.00323443427 |
c |
.0933878 |
0.00311508170 |
|
|
Dipole Moment |
5.0665 Debye |
|
|
Partial Charges |
Atom |
Symbol |
Charge |
|
1 |
C |
-.329116 |
2 |
C |
-.405593 |
3 |
C |
-.406824 |
4 |
C |
-.023648 |
5 |
C |
.032474 |
6 |
C |
-.292508 |
7 |
C |
-.496236 |
8 |
H |
.197033 |
9 |
C |
-.499093 |
10 |
H |
.185132 |
11 |
C |
-.581181 |
12 |
H |
.191829 |
13 |
C |
-.202464 |
14 |
C |
-.213376 |
15 |
C |
-.293587 |
16 |
C |
-.166250 |
17 |
C |
-.241636 |
18 |
C |
-.161403 |
19 |
C |
-.155925 |
20 |
C |
-.265916 |
21 |
C |
.192927 |
22 |
O |
-.512219 |
23 |
C |
-.594216 |
24 |
H |
.216481 |
25 |
C |
-.628037 |
26 |
H |
.220073 |
27 |
H |
.202855 |
28 |
H |
.194770 |
29 |
H |
.205458 |
30 |
H |
.199406 |
31 |
H |
.205619 |
32 |
H |
.209804 |
33 |
H |
.188227 |
34 |
H |
.183844 |
35 |
H |
.188609 |
36 |
H |
.203995 |
37 |
H |
.200832 |
38 |
H |
.217179 |
39 |
H |
.267314 |
40 |
H |
.380237 |
41 |
H |
.224672 |
42 |
H |
.225542 |
43 |
H |
.232491 |
44 |
H |
.316864 |
45 |
H |
.261276 |
46 |
H |
.221811 |
47 |
H |
.222755 |
48 |
H |
.233139 |
49 |
H |
.246580 |
|
|
Excited States |
|
Server |
mac-server.chem.upenn.edu (22063) |
CPU time |
6482.7 sec |
Quote |
What some people mistake for the high cost of living is really the cost of
living high. -- Doug Larson |