WebMO Job Summary

557178: C8H122 2E,4Z,6Z-octa-2,4,6-triene low energy conformer, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H12
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -312.033310781 Hartree
ZPE 0.176121 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.847471 Hartree
Enthalpy -311.846527 Hartree
Free Energy -311.892281 Hartree
Cv 34.148 cal/mol-K
Entropy 96.297 cal/mol-K
Dipole Moment 0.1306 Debye
Server batch (570241)
CPU time 2368.1 sec

Geometry Sequence Energies

Step Energy  
0 -312.027285205  
1 -312.032695790  
2 -312.033018577  
3 -312.033101641  
4 -312.033223205  
5 -312.033279752  
6 -312.033307621  
7 -312.033309663  
8 -312.033310707  
9 -312.033310768  
10 -312.033310781  
11 -312.033310781  
12 -312.033310781  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.48230 0.28293907247
b 0.64743 0.02159594022
c 0.60602 0.02021465130

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 49.2895 0.3960
2 A 102.8203 0.1433
3 A 111.1365 0.3342
4 A 125.1298 0.0868
5 A 196.6914 1.0948
6 A 215.2736 0.0022
7 A 219.1372 1.5695
8 A 285.8023 3.9584
9 A 351.1903 0.9205
10 A 467.2885 0.4638
11 A 492.0128 3.6537
12 A 535.2079 16.2664
13 A 686.8384 5.7974
14 A 733.3189 29.5027
15 A 809.8088 2.3974
16 A 855.7988 8.3589
17 A 925.3484 1.9707
18 A 951.1955 39.9932
19 A 970.1044 6.7717
20 A 1009.3759 0.9227
21 A 1009.5229 13.0593
22 A 1028.4805 8.7496
23 A 1068.2589 0.2220
24 A 1072.6711 0.0056
25 A 1102.4530 0.0626
26 A 1133.1664 1.1589
27 A 1199.2752 0.0485
28 A 1277.7111 0.8896
29 A 1307.6150 2.3054
30 A 1328.9852 3.8646
31 A 1351.6263 3.0985
32 A 1407.5122 7.8855
33 A 1440.7426 9.6005
34 A 1446.5550 2.9094
35 A 1493.4064 5.8885
36 A 1506.8993 5.8118
37 A 1510.4002 5.8269
38 A 1517.3477 1.6359
39 A 1522.0764 15.8696
40 A 1650.2193 2.3874
41 A 1712.0419 1.6265
42 A 1721.6377 16.9485
43 A 3025.3679 57.8565
44 A 3031.3080 41.7049
45 A 3068.0047 25.7342
46 A 3071.5458 25.0782
47 A 3114.0281 9.2439
48 A 3132.7458 3.7820
49 A 3140.7510 21.6354
50 A 3147.4513 0.9388
51 A 3151.0375 34.4691
52 A 3162.6584 4.9406
53 A 3176.4977 9.8142
54 A 3185.4596 60.8431
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

In the beginning there was nothing, which exploded.