WebMO Job Summary

273153: C5H11(+1) 3-pentyl carbocation C2, 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 -196.908037349 Hartree
ZPE 0.144830 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.755900 Hartree
Enthalpy -196.754956 Hartree
Free Energy -196.793739 Hartree
Cv 25.203 cal/mol-K
Entropy 81.627 cal/mol-K
Dipole Moment 0.1130 Debye
Server class (274097)
CPU time 2733.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.897997567  
1 -196.904998239  
2 -196.906953087  
3 -196.907838121  
4 -196.907993431  
5 -196.908017842  
6 -196.908026604  
7 -196.908029616  
8 -196.908032953  
9 -196.908035288  
10 -196.908036624  
11 -196.908037027  
12 -196.908037249  
13 -196.908037349  
14 -196.908037349  
15 -196.908037349  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 19.00350 0.63388852831
b 1.94698 0.06494426221
c 1.89230 0.06312033373

Partial Charges

Atom Symbol Charge
1 C -0.433068  
2 C -0.253390  
3 C 0.377299  
4 C -0.253418  
5 C -0.433054  
6 H 0.170778  
7 H 0.151453  
8 H 0.169327  
9 H 0.177123  
10 H 0.235030  
11 H 0.188209  
12 H 0.235031  
13 H 0.177123  
14 H 0.170779  
15 H 0.151453  
16 H 0.169326  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 77.0071 0.4896
2 A 133.4287 3.5705
3 A 185.0254 1.4522
4 A 213.1260 2.1254
5 A 217.7690 0.6083
6 A 411.7093 0.1987
7 A 425.4828 14.7904
8 A 598.8077 0.9064
9 A 599.7888 108.1812
10 A 836.4101 1.8646
11 A 851.2806 14.0176
12 A 930.5546 1.3803
13 A 944.3689 2.5515
14 A 1045.3548 71.7250
15 A 1055.7324 0.2274
16 A 1059.2245 44.4744
17 A 1148.1814 1.9519
18 A 1156.4539 9.5939
19 A 1242.6286 0.0748
20 A 1247.1586 16.8972
21 A 1304.3850 0.4042
22 A 1330.6809 24.4454
23 A 1374.7197 28.2840
24 A 1388.1077 2.9779
25 A 1425.1696 2.8520
26 A 1430.0037 7.1498
27 A 1485.2733 4.2463
28 A 1491.1569 2.0708
29 A 1500.2335 28.7294
30 A 1503.4342 20.2361
31 A 1525.2904 71.8657
32 A 2768.3180 195.4571
33 A 2780.0273 6.0448
34 A 3052.5654 2.7423
35 A 3052.6303 0.5846
36 A 3073.0398 0.1325
37 A 3077.2788 5.8884
38 A 3107.2907 0.8153
39 A 3122.8837 2.1488
40 A 3122.9410 2.7840
41 A 3139.0142 1.0472
42 A 3139.0696 0.8675
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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