| Quantity |
Value |
| Route |
#N CIS=(NStates=10)/3-21G |
| Stoichiometry |
C20H28O |
| Symmetry |
C1 |
| Basis |
3-21G |
| HF Energy |
-843.127051567 Hartree |
| MP2 Energy |
-845.15048171356 Hartree |
| Excitation Energy |
3.5244 eV |
| Excited State Energy |
-842.99753232139 Hartree |
| Rotational Constants |
| Constant |
Frequency (GHz) |
Frequency (cm-1) |
| a |
.5541752 |
0.01848529492 |
| b |
.0968772 |
0.00323147556 |
| c |
.0916189 |
0.00305607755 |
|
|
| Dipole Moment |
| 5.0226 Debye |
 |
|
| Partial Charges |
| Atom |
Symbol |
Charge |
|
| 1 |
C |
-.328514 |
| 2 |
C |
-.405755 |
| 3 |
C |
-.405656 |
| 4 |
C |
-.026195 |
| 5 |
C |
.032849 |
| 6 |
C |
-.290886 |
| 7 |
C |
-.500292 |
| 8 |
H |
.196412 |
| 9 |
C |
-.498238 |
| 10 |
H |
.185926 |
| 11 |
C |
-.583955 |
| 12 |
H |
.190658 |
| 13 |
C |
-.196881 |
| 14 |
C |
-.228841 |
| 15 |
C |
-.298536 |
| 16 |
C |
-.139177 |
| 17 |
C |
-.310192 |
| 18 |
C |
-.141284 |
| 19 |
C |
-.264087 |
| 20 |
C |
-.165410 |
| 21 |
C |
.187146 |
| 22 |
O |
-.509753 |
| 23 |
C |
-.587879 |
| 24 |
H |
.211390 |
| 25 |
C |
-.617070 |
| 26 |
H |
.233070 |
| 27 |
H |
.202298 |
| 28 |
H |
.194184 |
| 29 |
H |
.205194 |
| 30 |
H |
.198106 |
| 31 |
H |
.204109 |
| 32 |
H |
.208373 |
| 33 |
H |
.188712 |
| 34 |
H |
.184766 |
| 35 |
H |
.186611 |
| 36 |
H |
.204388 |
| 37 |
H |
.201760 |
| 38 |
H |
.219415 |
| 39 |
H |
.265607 |
| 40 |
H |
.382669 |
| 41 |
H |
.220173 |
| 42 |
H |
.225429 |
| 43 |
H |
.251402 |
| 44 |
H |
.317322 |
| 45 |
H |
.268550 |
| 46 |
H |
.222441 |
| 47 |
H |
.215774 |
| 48 |
H |
.239420 |
| 49 |
H |
.254448 |
|
|
| Excited States |
|
| Server |
mac-server.chem.upenn.edu (18662) |
| CPU time |
6370.8 sec |
| Quote |
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