WebMO Job Summary

556254: C6H10O hexa-2,4-dien-1-ol twisted, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry C6H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -309.820233569 Hartree
ZPE 0.146144 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -309.665962 Hartree
Enthalpy -309.665018 Hartree
Free Energy -309.706793 Hartree
Cv 28.188 cal/mol-K
Entropy 87.923 cal/mol-K
Dipole Moment 1.5552 Debye
Server batch (569317)
CPU time 1246.5 sec

Geometry Sequence Energies

Step Energy  
0 -309.820241353  
1 -309.820261900  
2 -309.820228988  
3 -309.820232089  
4 -309.820233358  
5 -309.820233569  
6 -309.820233569  
7 -309.820233569  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.70397 0.45711523537
b 0.80014 0.02668979751
c 0.79278 0.02644429434

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -168.3896 0.7224
2 A 83.3957 0.1830
3 A 99.7492 2.9114
4 A 135.3693 6.9818
5 A 201.6552 0.0986
6 A 261.2532 113.4744
7 A 279.7748 4.4221
8 A 347.7328 1.3473
9 A 358.2685 6.9070
10 A 502.6211 13.1245
11 A 584.3331 1.7856
12 A 761.9519 0.8145
13 A 834.8154 1.4605
14 A 936.3806 13.9519
15 A 966.6484 8.8318
16 A 994.1739 29.5290
17 A 1014.0478 22.4592
18 A 1053.4960 50.7805
19 A 1080.1599 0.1089
20 A 1102.4498 43.1723
21 A 1120.9743 14.6113
22 A 1139.6195 0.1681
23 A 1243.7830 18.9966
24 A 1260.2785 66.5797
25 A 1309.5335 8.7270
26 A 1329.4353 10.6198
27 A 1342.1747 2.6051
28 A 1344.4374 4.1826
29 A 1441.0024 1.4196
30 A 1468.8790 24.7585
31 A 1509.1781 5.5260
32 A 1521.1973 7.2183
33 A 1540.4093 1.3581
34 A 1727.9227 1.7824
35 A 1761.0185 4.9524
36 A 2968.0335 67.6933
37 A 3006.5868 60.9705
38 A 3030.8547 37.4058
39 A 3076.9328 26.0434
40 A 3114.7916 17.7967
41 A 3115.2452 20.2894
42 A 3120.0861 16.5631
43 A 3146.6843 37.0766
44 A 3167.4480 15.4055
45 A 3744.9534 7.0406
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1