WebMO Job Summary

273163: C5H11(+1) 1-pentyl 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 -196.889805009 Hartree
ZPE 0.147770 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.735098 Hartree
Enthalpy -196.734154 Hartree
Free Energy -196.772088 Hartree
Cv 24.308 cal/mol-K
Entropy 79.838 cal/mol-K
Dipole Moment 3.7576 Debye
Server class (274107)
CPU time 3033.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.859107801  
1 -196.870573846  
2 -196.867049871  
3 -196.877020670  
4 -196.880474315  
5 -196.884136883  
6 -196.885177839  
7 -196.884138737  
8 -196.885953368  
9 -196.886764798  
10 -196.887658453  
11 -196.888117752  
12 -196.888475501  
13 -196.889415475  
14 -196.889703178  
15 -196.889757515  
16 -196.889775125  
17 -196.889786636  
18 -196.889796018  
19 -196.889800627  
20 -196.889804941  
21 -196.889805009  
22 -196.889805009  
23 -196.889805009  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.69063 0.42331385134
b 2.52187 0.08412052848
c 2.39738 0.07996798905

Partial Charges

Atom Symbol Charge
1 C -0.146741  
2 C -0.131325  
3 C -0.112575  
4 C -0.473843  
5 H 0.163904  
6 H 0.146571  
7 H 0.141697  
8 H 0.138531  
9 H 0.151822  
10 H 0.203561  
11 H 0.222903  
12 C -0.096109  
13 H 0.206263  
14 H 0.210243  
15 H 0.185928  
16 H 0.189169  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 98.6396 0.2298
2 A 104.0702 3.6231
3 A 229.7894 0.8864
4 A 241.2810 5.2234
5 A 338.4996 5.8234
6 A 369.2613 32.3414
7 A 455.4302 2.9855
8 A 684.6431 9.7164
9 A 780.1957 1.7805
10 A 832.3543 0.1669
11 A 855.9933 0.4024
12 A 920.8324 3.6616
13 A 1012.8025 1.2070
14 A 1038.7392 24.3939
15 A 1072.1232 4.1983
16 A 1119.3838 4.4097
17 A 1139.7150 6.2613
18 A 1168.9958 3.7377
19 A 1230.9974 2.3016
20 A 1250.9725 4.3441
21 A 1254.2052 9.8129
22 A 1323.5375 6.0191
23 A 1332.3353 0.4453
24 A 1367.5236 3.9636
25 A 1425.1024 4.7901
26 A 1430.3630 13.2719
27 A 1485.4876 16.5617
28 A 1492.1886 3.8563
29 A 1498.7897 18.8086
30 A 1504.6178 9.1553
31 A 1574.0034 1.1640
32 A 2948.9319 21.5243
33 A 3036.4630 2.3738
34 A 3044.2087 9.9275
35 A 3082.8708 0.2960
36 A 3106.4241 18.1021
37 A 3116.0544 3.8175
38 A 3118.4981 3.4458
39 A 3139.9072 6.8682
40 A 3151.2318 5.4102
41 A 3233.4376 1.0050
42 A 3252.6770 18.3960
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU