WebMO Job Summary

557508: C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexanol loss H2O, IRC Calculation - Smooth - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) IRC=(stepsize=5,maxcycle=100,Tight,maxpoints=100,CalcFC,recalc=(predictor=5,corrector=5)) SCRF=(PCM,Solvent=Water) Ge
Stoichiometry C7H15O(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -350.922255726 Hartree
Dipole Moment 2.6478 Debye
Server batch (570569)
CPU time 511066.2 sec

Geometry Sequence Energies

Step Energy  
-100 -350.922255726  
-99 -350.922234339  
-98 -350.922212090  
-97 -350.922188948  
-96 -350.922164975  
-95 -350.922139889  
-94 -350.922113847  
-93 -350.922086851  
-92 -350.922058966  
-91 -350.922030320  
-90 -350.922000706  
-89 -350.921970199  
-88 -350.921938627  
-87 -350.921905925  
-86 -350.921872141  
-85 -350.921837162  
-84 -350.921801139  
-83 -350.921764057  
-82 -350.921725942  
-81 -350.921686830  
-80 -350.921646642  
-79 -350.921605477  
-78 -350.921563367  
-77 -350.921520394  
-76 -350.921476666  
-75 -350.921432160  
-74 -350.921387010  
-73 -350.921341194  
-72 -350.921294686  
-71 -350.921247510  
-70 -350.921199504  
-69 -350.921150765  
-68 -350.921101184  
-67 -350.921050532  
-66 -350.920998596  
-65 -350.920944965  
-64 -350.920889778  
-63 -350.920833140  
-62 -350.920775294  
-61 -350.920716517  
-60 -350.920656725  
-59 -350.920596401  
-58 -350.920535572  
-57 -350.920474247  
-56 -350.920412565  
-55 -350.920350356  
-54 -350.920287901  
-53 -350.920225096  
-52 -350.920161894  
-51 -350.920098436  
-50 -350.920034605  
-49 -350.919970545  
-48 -350.919905793  
-47 -350.919839796  
-46 -350.919772009  
-45 -350.919701856  
-44 -350.919629061  
-43 -350.919553135  
-42 -350.919473503  
-41 -350.919389361  
-40 -350.919299502  
-39 -350.919202680  
-38 -350.919097419  
-37 -350.918982192  
-36 -350.918855375  
-35 -350.918715153  
-34 -350.918559637  
-33 -350.918386723  
-32 -350.918194171  
-31 -350.917979787  
-30 -350.917741405  
-29 -350.917477302  
-28 -350.917186081  
-27 -350.916866776  
-26 -350.916518946  
-25 -350.916142358  
-24 -350.915737363  
-23 -350.915305348  
-22 -350.914849093  
-21 -350.914373032  
-20 -350.913882909  
-19 -350.913385490  
-18 -350.912887634  
-17 -350.912396165  
-16 -350.911917035  
-15 -350.911454823  
-14 -350.911013297  
-13 -350.910595467  
-12 -350.910203604  
-11 -350.909839555  
-10 -350.909504228  
-9 -350.909198900  
-8 -350.908923906  
-7 -350.908679563  
-6 -350.908466260  
-5 -350.908283897  
-4 -350.908133810  
-3 -350.908016585  
-2 -350.907932939  
-1 -350.907882540  
1 -350.907879838  
2 -350.907923616  
3 -350.907994783  
4 -350.908090787  
5 -350.908207815  
6 -350.908341610  
7 -350.908487850  
8 -350.908642607  
9 -350.908802160  
10 -350.908963324  
11 -350.909123578  
12 -350.909280957  
13 -350.909434207  
14 -350.909582489  
15 -350.909725384  
16 -350.909862759  
17 -350.909994682  
18 -350.910121462  
19 -350.910243520  
20 -350.910361354  
21 -350.910475504  
22 -350.910586571  
23 -350.910695194  
24 -350.910801977  
25 -350.910907480  
26 -350.911012189  
27 -350.911116508  
28 -350.911220761  
29 -350.911325188  
30 -350.911429976  
31 -350.911535287  
32 -350.911641272  
33 -350.911748084  
34 -350.911855867  
35 -350.911964755  
36 -350.912074878  
37 -350.912186336  
38 -350.912299218  
39 -350.912413602  
40 -350.912529558  
41 -350.912647165  
42 -350.912766519  
43 -350.912887717  
44 -350.913010810  
45 -350.913135802  
46 -350.913262655  
47 -350.913391297  
48 -350.913521699  
49 -350.913653902  
50 -350.913788020  
51 -350.913924205  
52 -350.914062603  
53 -350.914203321  
54 -350.914346405  
55 -350.914491848  
56 -350.914639614  
57 -350.914789698  
58 -350.914942175  
59 -350.915097218  
60 -350.915255047  
61 -350.915415853  
62 -350.915579810  
63 -350.915747095  
64 -350.915917884  
65 -350.916092360  
66 -350.916270729  
67 -350.916453238  
68 -350.916640190  
69 -350.916831925  
70 -350.917028812  
71 -350.917231200  
72 -350.917439376  
73 -350.917653598  
74 -350.917874080  
75 -350.918101048  
76 -350.918334644  
77 -350.918574890  
78 -350.918821701  
79 -350.919074948  
80 -350.919334509  
81 -350.919600251  
82 -350.919871984  
83 -350.920149435  
84 -350.920432351  
85 -350.920720369  
86 -350.921012911  
87 -350.921309254  
88 -350.921608687  
89 -350.921910438  
90 -350.922213616  
91 -350.922517184  
92 -350.922819965  
93 -350.923120702  
94 -350.923417987  
95 -350.923710289  
96 -350.923996081  
97 -350.924273776  
98 -350.924541693  
99 -350.924798076  
100 -350.925041118  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0908216 0.06974230152
b 1.5016991 0.05009129016
c 1.1662460 0.03890177918