| 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 (19394) |
| CPU time |
6356 sec |
| Quote |
... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 |