WebMO Job Summary
556253: C6H10O hexa-2,4-dien-1-ol s-cis, Transition State Optimization & - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry
C
6
H
10
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-309.826605358 Hartree
ZPE
0.146652 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-309.671943 Hartree
Enthalpy
-309.670999 Hartree
Free Energy
-309.712511 Hartree
C
v
27.929 cal/mol-K
Entropy
87.371 cal/mol-K
Dipole Moment
1.3250 Debye
Server
batch (569316)
CPU time
1828 sec
Geometry Sequence Energies
Step
Energy
0
-309.826192378
1
-309.826598236
2
-309.826617765
3
-309.826592712
4
-309.826589976
5
-309.826578959
6
-309.826593510
7
-309.826549665
8
-309.826605296
9
-309.826605328
10
-309.826605358
11
-309.826605358
12
-309.826605358
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.40864
0.31383844886
b
0.88948
0.02966985914
c
0.83958
0.02800537430
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-81.3799
1.1911
2
A
94.9541
0.7639
3
A
106.4943
2.7948
4
A
148.6598
7.8414
5
A
201.7734
0.3996
6
A
263.5802
114.6892
7
A
288.9395
7.9243
8
A
353.8565
1.6567
9
A
362.4411
3.5078
10
A
472.1593
10.4165
11
A
673.5949
1.9562
12
A
774.5604
0.4719
13
A
859.5807
0.2005
14
A
908.0198
11.5405
15
A
968.2573
8.2736
16
A
1014.3936
47.4280
17
A
1018.0984
11.4747
18
A
1052.5437
64.0757
19
A
1075.2250
0.0151
20
A
1091.1246
0.3159
21
A
1119.8345
40.3879
22
A
1146.2883
14.3220
23
A
1243.8788
41.7315
24
A
1266.7704
43.6596
25
A
1323.1662
4.3147
26
A
1337.2366
6.5289
27
A
1363.3279
5.2772
28
A
1383.5709
1.6496
29
A
1441.9312
2.0285
30
A
1469.4497
41.9113
31
A
1507.1323
5.9352
32
A
1520.5069
9.3842
33
A
1539.3269
0.8120
34
A
1711.8099
14.2159
35
A
1741.5898
2.1002
36
A
2961.0588
79.9505
37
A
3005.3103
61.3527
38
A
3026.2104
42.4363
39
A
3069.4259
26.0416
40
A
3114.6562
14.2948
41
A
3134.2673
20.9456
42
A
3150.9471
6.5361
43
A
3154.6634
49.0496
44
A
3170.0585
25.4610
45
A
3742.2414
4.6660
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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