WebMO Job Summary

557174: C8H122 2E,4Z,6E-octa-2,4,6-triene reactive conformer C2, 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 C2
Basis 6-31G(d)
RB3LYP Energy -312.020078401 Hartree
ZPE 0.175626 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.834560 Hartree
Enthalpy -311.833616 Hartree
Free Energy -311.879393 Hartree
Cv 34.306 cal/mol-K
Entropy 96.345 cal/mol-K
Dipole Moment 0.6503 Debye
Server batch (570237)
CPU time 876.6 sec

Geometry Sequence Energies

Step Energy  
0 -312.020078340  
1 -312.020078365  
2 -312.020078401  
3 -312.020078401  
4 -312.020078401  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.51590 0.08392139071
b 1.23672 0.04125253878
c 0.86819 0.02895970118

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 49.1684 0.0611
2 B 76.4680 0.6752
3 A 90.2558 0.1070
4 B 166.6237 0.6742
5 A 176.0827 0.0088
6 A 209.3193 0.0293
7 B 212.8308 1.7721
8 B 256.2396 6.4001
9 A 310.9024 1.8994
10 B 413.7651 0.2351
11 A 471.9197 0.3641
12 A 580.6143 0.0080
13 B 695.5571 7.7685
14 B 794.2803 12.4867
15 A 819.3188 0.2062
16 A 870.2295 1.8225
17 B 883.4915 9.7564
18 B 923.8681 13.0497
19 A 994.9312 2.2003
20 A 1005.1739 7.7561
21 B 1011.0759 46.2385
22 A 1023.1386 2.2359
23 B 1076.8644 1.4573
24 A 1078.7554 0.0000
25 B 1093.3077 4.1072
26 A 1131.6236 0.4850
27 B 1143.3146 2.1772
28 A 1282.4093 0.0203
29 B 1341.9025 0.1644
30 A 1361.4230 0.2664
31 B 1361.5039 6.9257
32 A 1362.0160 0.1751
33 B 1440.4007 2.8690
34 A 1442.9726 0.1996
35 B 1471.2164 1.6706
36 B 1507.2461 11.6742
37 A 1507.5918 1.7705
38 A 1520.8160 9.2587
39 B 1521.4590 7.1227
40 A 1684.8902 2.4643
41 B 1730.3569 7.6611
42 A 1730.3795 6.2862
43 B 3023.9799 33.1252
44 A 3024.7649 48.9906
45 B 3067.0811 44.5154
46 A 3067.3681 7.1815
47 B 3112.6773 11.2317
48 A 3112.9204 7.7210
49 B 3114.4783 38.0922
50 A 3119.4012 1.7948
51 B 3129.0491 51.3830
52 A 3148.0223 51.5371
53 B 3171.4559 35.7805
54 A 3173.9146 0.4176
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II