WebMO Job Summary

262212: C5H11(+1) syn 3-pentyl carbocation C1 (H2O, 95C), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=368.0
Method B3LYP
Stoichiometry C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.993013511 Hartree
ZPE 0.145295 Hartree
Conditions 368.000K, 1.00000 atm
Internal Energy -196.837454 Hartree
Enthalpy -196.836289 Hartree
Free Energy -196.887248 Hartree
Cv 30.258 cal/mol-K
Entropy 86.895 cal/mol-K
Dipole Moment 2.0339 Debye
Server class (263157)
CPU time 2322.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.993002333  
1 -196.993006712  
2 -196.993011261  
3 -196.993011741  
4 -196.993012665  
5 -196.993012985  
6 -196.993013348  
7 -196.993013511  
8 -196.993013511  
9 -196.993013511  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.61598 0.42082379537
b 2.38613 0.07959272945
c 2.13352 0.07116656684

Partial Charges

Atom Symbol Charge
1 C -0.486363  
2 C -0.251732  
3 C 0.507042  
4 C -0.274050  
5 C -0.489132  
6 H 0.149852  
7 H 0.148581  
8 H 0.158125  
9 H 0.179142  
10 H 0.258343  
11 H 0.201431  
12 H 0.202505  
13 H 0.229249  
14 H 0.153133  
15 H 0.158854  
16 H 0.155019  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 115.5768 8.0918
2 A 133.1693 0.8976
3 A 193.5679 4.0925
4 A 211.1149 0.0242
5 A 253.2053 1.9871
6 A 343.6003 5.2767
7 A 495.4242 83.7136
8 A 556.3062 14.6831
9 A 609.0214 36.2974
10 A 852.3952 12.1771
11 A 871.4559 26.4556
12 A 950.3495 16.4476
13 A 953.1561 10.5225
14 A 1046.7310 45.4735
15 A 1058.9239 6.6278
16 A 1080.4101 106.6901
17 A 1152.8055 12.1109
18 A 1163.9326 5.5298
19 A 1208.7776 38.3279
20 A 1280.7663 53.9652
21 A 1310.0601 48.4161
22 A 1330.8902 53.0812
23 A 1349.0341 5.8668
24 A 1406.2887 4.1406
25 A 1423.3241 0.6591
26 A 1434.0596 6.6347
27 A 1481.5824 9.1029
28 A 1491.1297 4.7927
29 A 1497.0274 20.5401
30 A 1498.2195 19.0009
31 A 1525.1581 90.1179
32 A 2783.5377 150.2797
33 A 2868.3999 84.1336
34 A 3008.5069 30.7979
35 A 3051.4490 9.6296
36 A 3053.5627 13.4953
37 A 3092.8261 4.5672
38 A 3115.3524 13.2683
39 A 3122.7453 11.1205
40 A 3127.0017 12.7304
41 A 3132.6552 12.6400
42 A 3143.4239 0.0204
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS