WebMO Job Summary

273161: C5H11(+1) isoamyl secondary 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 -196.909317834 Hartree
ZPE 0.146074 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.755782 Hartree
Enthalpy -196.754837 Hartree
Free Energy -196.794115 Hartree
Cv 25.609 cal/mol-K
Entropy 82.667 cal/mol-K
Dipole Moment 1.7479 Debye
Server class (274105)
CPU time 4886.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.885619511  
1 -196.902248786  
2 -196.904743950  
3 -196.904355591  
4 -196.904302745  
5 -196.903646976  
6 -196.904964859  
7 -196.905478269  
8 -196.905649025  
9 -196.906096493  
10 -196.906810735  
11 -196.908235655  
12 -196.908573516  
13 -196.908685021  
14 -196.909198134  
15 -196.909247243  
16 -196.909276467  
17 -196.909286051  
18 -196.909298589  
19 -196.909305594  
20 -196.909312367  
21 -196.909315781  
22 -196.909317426  
23 -196.909317834  
24 -196.909317834  
25 -196.909317834  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.21160 0.20719667337
b 4.11903 0.13739605150
c 3.09817 0.10334382728

Partial Charges

Atom Symbol Charge
1 C -0.366929  
2 C 0.061020  
3 C -0.395180  
4 H 0.178026  
5 H 0.169304  
6 H 0.138469  
7 C 0.194274  
8 C -0.512737  
9 H 0.204942  
10 H 0.223964  
11 H 0.170944  
12 H 0.194461  
13 H 0.157255  
14 H 0.190882  
15 H 0.183801  
16 H 0.207503  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 44.2174 12.7550
2 A 157.4700 15.6978
3 A 193.6266 7.8216
4 A 204.6887 5.5719
5 A 263.2051 10.8253
6 A 327.7043 24.2242
7 A 353.7842 14.2461
8 A 565.6977 0.4562
9 A 601.7544 64.5595
10 A 808.1585 13.9396
11 A 839.0238 50.6341
12 A 915.9803 46.3859
13 A 960.0763 2.0094
14 A 973.3498 4.3250
15 A 1049.4345 9.9923
16 A 1067.2481 8.5180
17 A 1110.7479 1.7766
18 A 1167.2108 0.8185
19 A 1209.2531 13.0727
20 A 1283.8595 0.9938
21 A 1348.8622 2.7137
22 A 1359.4126 55.6132
23 A 1404.3971 10.0194
24 A 1427.5567 11.6738
25 A 1445.6108 9.9514
26 A 1450.7146 19.7375
27 A 1469.9121 10.7137
28 A 1473.9494 6.0869
29 A 1496.0237 2.6964
30 A 1502.4448 22.7488
31 A 1551.0958 40.5747
32 A 2955.6451 56.8099
33 A 3050.1947 13.1062
34 A 3051.5735 1.4965
35 A 3064.6108 5.1779
36 A 3105.4153 2.0231
37 A 3118.5415 0.7268
38 A 3126.8110 15.7795
39 A 3131.1643 2.3277
40 A 3142.0112 1.7837
41 A 3164.4305 3.9814
42 A 3182.1156 2.8569
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD