WebMO Job Summary

557479: C7H13(+1) methylcyclohexylium TS1-2 IRC, IRC Calculation - Smooth - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) IRC=(LQA,stepsize=5,maxcycle=100,Tight,maxpoints=100,CalcFC,recalc=(predictor=5,corrector=5)) SCRF=(PCM,Solvent=Water
Stoichiometry C7H13(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -274.452469615 Hartree
Dipole Moment 3.9187 Debye
Server batch (570542)
CPU time 261345.8 sec

Geometry Sequence Energies

Step Energy  
-100 -274.452469615  
-99 -274.452428691  
-98 -274.452384848  
-97 -274.452335472  
-96 -274.452277165  
-95 -274.452206499  
-94 -274.452120458  
-93 -274.452016271  
-92 -274.451891152  
-91 -274.451741936  
-90 -274.451565015  
-89 -274.451356780  
-88 -274.451113890  
-87 -274.450833925  
-86 -274.450515415  
-85 -274.450158028  
-84 -274.449762798  
-83 -274.449331641  
-82 -274.448867305  
-81 -274.448373148  
-80 -274.447853452  
-79 -274.447312997  
-78 -274.446756442  
-77 -274.446188658  
-76 -274.445614228  
-75 -274.445037330  
-74 -274.444462219  
-73 -274.443892731  
-72 -274.443331841  
-71 -274.442782066  
-70 -274.442245559  
-69 -274.441724339  
-68 -274.441220203  
-67 -274.440734850  
-66 -274.440269829  
-65 -274.439826535  
-64 -274.439406584  
-63 -274.439011429  
-62 -274.438642625  
-61 -274.438301745  
-60 -274.437990329  
-59 -274.437709916  
-58 -274.437461377  
-57 -274.437244865  
-56 -274.437059455  
-55 -274.436903262  
-54 -274.436773793  
-53 -274.436668266  
-52 -274.436583733  
-51 -274.436517038  
-50 -274.436465064  
-49 -274.436425140  
-48 -274.436394665  
-47 -274.436371194  
-46 -274.436352187  
-45 -274.436334598  
-44 -274.436315356  
-43 -274.436292144  
-42 -274.436263905  
-41 -274.436230180  
-40 -274.436190734  
-39 -274.436145511  
-38 -274.436094328  
-37 -274.436036752  
-36 -274.435972344  
-35 -274.435900741  
-34 -274.435821840  
-33 -274.435735567  
-32 -274.435641927  
-31 -274.435541052  
-30 -274.435433114  
-29 -274.435318295  
-28 -274.435196654  
-27 -274.435068165  
-26 -274.434932735  
-25 -274.434790284  
-24 -274.434640880  
-23 -274.434484573  
-22 -274.434321615  
-21 -274.434152414  
-20 -274.433977559  
-19 -274.433797867  
-18 -274.433614138  
-17 -274.433427480  
-16 -274.433239287  
-15 -274.433051018  
-14 -274.432864594  
-13 -274.432681924  
-12 -274.432504791  
-11 -274.432334673  
-10 -274.432172579  
-9 -274.432019742  
-8 -274.431877424  
-7 -274.431746957  
-6 -274.431629786  
-5 -274.431526977  
-4 -274.431439751  
-3 -274.431368891  
-2 -274.431314698  
-1 -274.431277215  
1 -274.431253118  
2 -274.431265991  
3 -274.431294743  
4 -274.431338901  
5 -274.431398048  
6 -274.431472027  
7 -274.431560314  
8 -274.431662405  
9 -274.431777862  
10 -274.431906240  
11 -274.432046646  
12 -274.432197839  
13 -274.432358915  
14 -274.432528955  
15 -274.432707020  
16 -274.432891928  
17 -274.433082363  
18 -274.433277299  
19 -274.433475436  
20 -274.433675318  
21 -274.433875631  
22 -274.434075027  
23 -274.434272448  
24 -274.434466886  
25 -274.434657422  
26 -274.434843095  
27 -274.435022878  
28 -274.435195960  
29 -274.435361568  
30 -274.435518877  
31 -274.435666924  
32 -274.435804468  
33 -274.435930576  
34 -274.436044444  
35 -274.436145485  
36 -274.436233484  
37 -274.436308385  
38 -274.436370648  
39 -274.436421371  
40 -274.436462338  
41 -274.436495829  
42 -274.436524128  
43 -274.436549026  
44 -274.436571611  
45 -274.436592455  
46 -274.436611866  
47 -274.436629998  
48 -274.436646933  
49 -274.436662710  
50 -274.436677343  
51 -274.436690843  
52 -274.436703218  
53 -274.436714483  
54 -274.436724647  
55 -274.436733736  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.2864788 0.14298154225
b 2.2301840 0.07439093081
c 1.6026453 0.05345849294