WebMO Job Summary

557322: C7H13(+1) 1-cyclopentylethylium, 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) Geom=Connectivity
Stoichiometry C7H13(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -274.434868124 Hartree
ZPE 0.184121 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -274.242971 Hartree
Enthalpy -274.242027 Hartree
Free Energy -274.282474 Hartree
Cv 29.370 cal/mol-K
Entropy 85.128 cal/mol-K
Dipole Moment 3.4207 Debye
Server batch (570385)
CPU time 35006.1 sec

Geometry Sequence Energies

Step Energy  
0 -274.402121794  
1 -274.419672250  
2 -274.422580538  
3 -274.421492030  
4 -274.424316403  
5 -274.425374192  
6 -274.416436325  
7 -274.428683021  
8 -274.429991457  
9 -274.431499647  
10 -274.431699842  
11 -274.431745941  
12 -274.431771436  
13 -274.431785738  
14 -274.431787742  
15 -274.431792405  
16 -274.431803187  
17 -274.431839976  
18 -274.431846569  
19 -274.430795880  
20 -274.431895492  
21 -274.431897393  
22 -274.431901785  
23 -274.432011556  
24 -274.431930313  
25 -274.431723100  
26 -274.431861362  
27 -274.432191837  
28 -274.423944594  
29 -274.432939349  
30 -274.433278078  
31 -274.433410594  
32 -274.434111796  
33 -274.434526947  
34 -274.434778284  
35 -274.434838857  
36 -274.434848463  
37 -274.434838048  
38 -274.434865869  
39 -274.434867756  
40 -274.434868058  
41 -274.434868124  
42 -274.434868124  
43 -274.434868124  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.09640 0.16999760548
b 1.89505 0.06321206386
c 1.60839 0.05365011551

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 71.1504 9.5195
2 A 145.9989 33.9915
3 A 197.1496 2.6359
4 A 223.3561 1.1053
5 A 291.2274 13.6716
6 A 320.9237 35.7875
7 A 429.7821 1.2742
8 A 477.0217 82.0589
9 A 576.2756 6.3711
10 A 659.0521 11.9331
11 A 792.3598 4.6190
12 A 818.2471 11.0711
13 A 863.5158 40.9197
14 A 896.1327 1.8353
15 A 899.6310 10.9085
16 A 923.0620 21.0251
17 A 955.9548 15.2963
18 A 1004.3768 50.0781
19 A 1024.1044 30.1276
20 A 1051.3016 4.1760
21 A 1067.7775 4.7449
22 A 1079.9386 16.4489
23 A 1161.5676 2.2751
24 A 1190.6872 1.9588
25 A 1201.9847 4.5254
26 A 1247.0839 2.7779
27 A 1255.9902 3.1053
28 A 1287.6114 8.9859
29 A 1314.1712 10.5284
30 A 1326.3331 1.6994
31 A 1329.1606 23.8963
32 A 1352.7206 1.6889
33 A 1361.1097 3.8063
34 A 1382.8151 41.4658
35 A 1433.2308 21.1821
36 A 1458.1525 15.6935
37 A 1477.4954 21.3769
38 A 1489.3017 5.7945
39 A 1495.3196 13.1574
40 A 1506.5856 1.3248
41 A 1559.1280 41.4370
42 A 2998.2900 28.6591
43 A 3021.2887 9.1368
44 A 3043.2355 20.7074
45 A 3054.3244 27.6650
46 A 3066.6919 21.4683
47 A 3087.8041 3.1935
48 A 3100.2988 19.1096
49 A 3108.4128 15.9563
50 A 3113.0072 34.7367
51 A 3145.7750 1.7309
52 A 3150.5534 0.8642
53 A 3158.8345 1.0512
54 A 3172.4498 1.9842
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KINETICS FACT --------- = ------- MECHANISM FICTION