WebMO Job Summary

273162: C5H11(+1) isoamyl tertiary carbocation, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.929604756 Hartree
ZPE 0.144400 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.777656 Hartree
Enthalpy -196.776712 Hartree
Free Energy -196.816742 Hartree
Cv 25.624 cal/mol-K
Entropy 84.250 cal/mol-K
Dipole Moment 1.6464 Debye
Server class (274106)
CPU time 3089 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.926296689  
1 -196.926685946  
2 -196.926818301  
3 -196.927519681  
4 -196.927866202  
5 -196.928599713  
6 -196.928854765  
7 -196.929028975  
8 -196.929320378  
9 -196.929414170  
10 -196.929514170  
11 -196.929546895  
12 -196.929564631  
13 -196.929587567  
14 -196.929591043  
15 -196.929589710  
16 -196.929594166  
17 -196.929595912  
18 -196.929600021  
19 -196.929603212  
20 -196.929604528  
21 -196.929604696  
22 -196.929604743  
23 -196.929604756  
24 -196.929604756  
25 -196.929604756  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.86722 0.26242221210
b 3.50242 0.11682815583
c 2.57535 0.08590442926

Partial Charges

Atom Symbol Charge
1 C -0.495601  
2 C 0.739557  
3 C -0.631320  
4 H 0.212714  
5 H 0.179332  
6 H 0.218931  
7 C -0.312775  
8 C -0.417622  
9 H 0.172424  
10 H 0.155904  
11 H 0.146167  
12 H 0.217715  
13 H 0.204883  
14 H 0.222731  
15 H 0.176989  
16 H 0.209969  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 34.2931 0.6173
2 A 81.6884 0.8181
3 A 167.2248 8.0173
4 A 234.0588 2.0107
5 A 262.3768 0.6893
6 A 398.2514 2.5742
7 A 403.0872 2.0417
8 A 495.5033 0.8209
9 A 632.5544 3.2844
10 A 760.2751 2.6510
11 A 806.5167 2.7214
12 A 934.6459 24.3388
13 A 947.8767 11.1995
14 A 989.7130 14.6078
15 A 1023.9548 3.5441
16 A 1072.3100 20.5981
17 A 1120.4468 9.9214
18 A 1217.1549 71.9284
19 A 1253.6261 10.9567
20 A 1286.2170 128.4329
21 A 1328.6436 64.1154
22 A 1340.3621 18.1796
23 A 1367.5339 40.5064
24 A 1417.1443 7.7309
25 A 1426.4300 3.0291
26 A 1437.6621 3.3078
27 A 1447.4541 23.7019
28 A 1489.4554 29.4933
29 A 1493.8152 5.4298
30 A 1504.6813 22.1405
31 A 1508.3481 8.3478
32 A 2915.7139 54.4960
33 A 2974.1698 60.6037
34 A 2978.5288 41.4782
35 A 2991.4677 21.9730
36 A 3018.4592 11.5404
37 A 3034.2855 11.4077
38 A 3048.0085 2.5376
39 A 3111.1084 4.4935
40 A 3126.9676 1.4907
41 A 3147.7600 3.6410
42 A 3154.4277 3.5537
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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