WebMO Job Summary

557387: C7H13(+1) methylcyclohexylium TS2-3 cis, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ
Stoichiometry C7H13(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -274.431728545 Hartree
ZPE 0.181765 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -274.242994 Hartree
Enthalpy -274.242049 Hartree
Free Energy -274.280587 Hartree
Cv 27.277 cal/mol-K
Entropy 81.109 cal/mol-K
Dipole Moment 4.3511 Debye
Server batch (570450)
CPU time 26619.2 sec

Geometry Sequence Energies

Step Energy  
0 -274.415356874  
1 -274.428312281  
2 -274.432090883  
3 -274.432426820  
4 -274.431580376  
5 -274.431146604  
6 -274.431622146  
7 -274.431569346  
8 -274.431536219  
9 -274.431643287  
10 -274.431427076  
11 -274.431314607  
12 -274.431652837  
13 -274.431390688  
14 -274.431457200  
15 -274.431585055  
16 -274.431689631  
17 -274.431726137  
18 -274.431727594  
19 -274.431733652  
20 -274.431728288  
21 -274.431728548  
22 -274.431728545  
23 -274.431728545  
24 -274.431728545  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.39272 0.14652536723
b 2.23894 0.07468299953
c 1.62483 0.05419849488

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -193.8029 510.7488
2 A 109.4899 3.0887
3 A 219.5307 0.4233
4 A 251.8440 8.5731
5 A 283.9050 3.8814
6 A 329.9236 0.6658
7 A 446.4806 3.7963
8 A 471.0577 13.6121
9 A 556.6650 14.2222
10 A 682.5357 7.9176
11 A 744.5574 13.7138
12 A 778.5652 13.7876
13 A 854.9267 3.4555
14 A 874.0398 1.8857
15 A 898.0120 1.1342
16 A 967.4571 3.8712
17 A 988.3020 10.4892
18 A 1001.5065 2.4916
19 A 1059.6609 1.5408
20 A 1067.8416 0.4096
21 A 1099.1520 15.1722
22 A 1114.7805 3.7366
23 A 1158.3996 5.3623
24 A 1180.8259 9.3830
25 A 1213.5638 7.7833
26 A 1249.6675 0.4952
27 A 1265.9052 5.6093
28 A 1287.5704 0.4583
29 A 1296.6967 10.6762
30 A 1346.2268 1.0632
31 A 1367.7918 2.8693
32 A 1375.8415 2.6165
33 A 1386.1231 1.7605
34 A 1417.4375 3.8766
35 A 1444.4437 20.7762
36 A 1452.8306 2.4785
37 A 1489.9484 20.2432
38 A 1490.9839 5.7993
39 A 1496.0245 5.2617
40 A 1497.3196 17.7359
41 A 1538.9288 27.5918
42 A 2138.2974 21.6086
43 A 2973.0274 10.7811
44 A 3015.9734 19.5331
45 A 3034.3189 28.4373
46 A 3037.5969 38.4534
47 A 3042.5521 11.2263
48 A 3069.5313 5.1946
49 A 3087.3147 25.9690
50 A 3093.9447 28.8680
51 A 3098.3347 31.7584
52 A 3111.4673 23.4690
53 A 3156.6069 2.5932
54 A 3169.9564 1.6609
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD