WebMO Job Summary
557177: C8H122 2E,4Z,6E-octa-2,4,6-triene low-energy conformer C2v, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
12
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-312.035871571 Hartree
ZPE
0.175928 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-311.850249 Hartree
Enthalpy
-311.849305 Hartree
Free Energy
-311.894091 Hartree
C
v
34.270 cal/mol-K
Entropy
94.260 cal/mol-K
Dipole Moment
0.3450 Debye
Server
batch (570240)
CPU time
622.7 sec
Geometry Sequence Energies
Step
Energy
0
-312.015659559
1
-312.034519663
2
-312.035774350
3
-312.035869428
4
-312.035871571
5
-312.035871571
6
-312.035871571
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.61107
0.18716514876
b
0.66618
0.02222137289
c
0.59989
0.02001017651
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
87.0961
0.8030
2
A1
87.1865
0.0013
3
A2
123.3017
0.0000
4
A2
157.8571
0.0000
5
B1
208.8914
0.3541
6
B2
212.9599
5.8107
7
A2
222.9400
0.0000
8
B1
257.0058
4.4433
9
A1
321.7443
0.0043
10
A1
431.7545
0.1944
11
A2
477.1608
0.0000
12
B2
505.1163
5.4331
13
B2
650.1300
0.0475
14
B1
758.1051
1.3437
15
A2
835.3819
0.0000
16
B1
863.5563
13.4345
17
A1
936.8347
0.0112
18
B2
958.0056
45.3677
19
A2
968.1946
0.0000
20
B1
1010.3384
55.7544
21
A2
1033.1129
0.0000
22
A1
1053.9708
0.0432
23
A2
1072.3704
0.0000
24
B1
1072.6122
0.0006
25
B2
1117.0841
0.5232
26
A1
1132.3831
0.1247
27
B2
1207.2762
1.2483
28
A1
1280.5674
0.3689
29
B2
1313.6324
8.5013
30
A1
1333.1616
3.2083
31
B2
1339.0490
0.0049
32
A1
1365.4399
2.9551
33
B2
1439.9714
16.4716
34
A1
1441.3830
2.1995
35
B2
1468.4301
0.2918
36
A2
1506.8706
0.0000
37
B1
1507.0713
11.6080
38
A1
1518.5037
3.8554
39
B2
1522.8993
18.5270
40
A1
1657.9754
0.6432
41
A1
1718.8453
2.5618
42
B2
1725.2233
14.4982
43
B2
3024.6214
91.8289
44
A1
3025.1053
18.0614
45
A2
3067.1858
0.0000
46
B1
3067.2472
52.9316
47
B2
3113.5892
8.2796
48
A1
3113.6597
10.3735
49
B2
3140.0017
6.5750
50
A1
3140.9645
39.1799
51
B2
3142.3865
6.0157
52
B2
3155.4374
0.9826
53
A1
3161.6888
0.4886
54
A1
3170.1142
80.1919
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS