WebMO Job Summary

262171: C5H11(+1) 2-to 3-pentyl carbocation TS (H2O, 95C), 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) freq temperature=368.0
Method B3LYP
Stoichiometry C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.989925061 Hartree
ZPE 0.144499 Hartree
Conditions 368.000K, 1.00000 atm
Internal Energy -196.835852 Hartree
Enthalpy -196.834687 Hartree
Free Energy -196.884286 Hartree
Cv 28.212 cal/mol-K
Entropy 84.576 cal/mol-K
Dipole Moment 3.2860 Debye
Server class (263116)
CPU time 4936.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.964438258  
1 -196.981209554  
2 -196.988608128  
3 -196.989675695  
4 -196.988085351  
5 -196.986754976  
6 -196.989457650  
7 -196.989924911  
8 -196.989949636  
9 -196.989943204  
10 -196.989899181  
11 -196.989904559  
12 -196.989924447  
13 -196.989924533  
14 -196.989924276  
15 -196.989925041  
16 -196.989925061  
17 -196.989925061  
18 -196.989925061  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.90038 0.63044881536
b 1.98705 0.06628085354
c 1.92417 0.06418340251

Partial Charges

Atom Symbol Charge
1 C -0.528079  
2 C 0.191020  
3 C 0.050755  
4 C -0.243773  
5 C -0.420894  
6 H 0.139189  
7 H 0.138359  
8 H 0.138445  
9 H 0.167549  
10 H 0.141179  
11 H 0.282261  
12 H 0.197641  
13 H 0.205066  
14 H 0.198164  
15 H 0.162966  
16 H 0.180152  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -196.0169 649.2249
2 A 102.3916 9.6074
3 A 181.1365 16.2991
4 A 202.4837 4.3980
5 A 219.7883 8.3705
6 A 297.0593 1.2596
7 A 414.5599 11.5192
8 A 475.7717 1.5973
9 A 746.4106 16.9907
10 A 848.3187 19.7745
11 A 886.6857 4.7552
12 A 958.6338 7.3107
13 A 1020.4334 17.1553
14 A 1046.0684 4.5430
15 A 1094.4076 5.6431
16 A 1112.0982 5.2981
17 A 1134.2045 1.9777
18 A 1194.9896 3.9528
19 A 1230.6940 18.3375
20 A 1286.1777 1.6189
21 A 1329.9117 1.3574
22 A 1343.2221 5.6720
23 A 1391.7835 2.4936
24 A 1394.6596 25.0193
25 A 1420.4532 2.4281
26 A 1445.9877 22.6805
27 A 1465.0566 10.3711
28 A 1480.3691 16.8596
29 A 1493.5671 14.8680
30 A 1495.7449 19.7298
31 A 1580.5999 21.8088
32 A 2197.7767 52.5510
33 A 3025.9335 1.4589
34 A 3026.6121 15.0320
35 A 3039.1481 30.4295
36 A 3082.3979 3.8217
37 A 3095.1863 2.5492
38 A 3104.9318 34.6137
39 A 3113.3761 27.3442
40 A 3139.3783 1.6523
41 A 3147.8465 2.1003
42 A 3161.4216 2.3915
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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