WebMO Job Summary
556237: C6H10O hexa-2,4-dien-1-ol gauche, Optimize + Vib Freq - Gaussian
Raw Output
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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
6
H
10
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-309.826847875 Hartree
ZPE
0.146826 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-309.671277 Hartree
Enthalpy
-309.670333 Hartree
Free Energy
-309.713620 Hartree
C
v
29.878 cal/mol-K
Entropy
91.104 cal/mol-K
Dipole Moment
1.2590 Debye
Server
batch (569300)
CPU time
2972.5 sec
Geometry Sequence Energies
Step
Energy
0
-309.819797104
1
-309.821787931
2
-309.822361399
3
-309.780213865
4
-309.822381253
5
-309.795451575
6
-309.823941063
7
-309.824155266
8
-309.824316104
9
-309.824206519
10
-309.824883957
11
-309.823838349
12
-309.826487151
13
-309.826744057
14
-309.826806797
15
-309.826836490
16
-309.826843860
17
-309.826846212
18
-309.826847238
19
-309.826847801
20
-309.826847875
21
-309.826847875
22
-309.826847875
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.73345
0.29131653472
b
0.91198
0.03042037835
c
0.85103
0.02838730519
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
68.7700
3.1153
2
A
90.7021
1.1896
3
A
140.4167
5.6644
4
A
146.4802
4.0658
5
A
208.9675
0.9105
6
A
263.0390
111.6865
7
A
292.7642
8.6263
8
A
354.6574
6.1069
9
A
367.2172
1.3652
10
A
461.6548
9.0561
11
A
672.2336
0.7163
12
A
774.8934
0.5300
13
A
867.4058
3.6033
14
A
908.5350
9.2223
15
A
968.7948
10.4360
16
A
1006.6539
5.8452
17
A
1015.5066
54.3202
18
A
1053.3138
61.3440
19
A
1076.0907
0.4309
20
A
1090.4876
0.4730
21
A
1117.4074
34.9944
22
A
1145.3393
10.4602
23
A
1243.6910
35.2857
24
A
1266.2864
45.7565
25
A
1321.2757
3.4349
26
A
1334.5656
5.9785
27
A
1354.8325
6.5885
28
A
1372.0395
2.5787
29
A
1441.8130
1.5588
30
A
1469.9001
38.0250
31
A
1507.7554
6.0742
32
A
1520.6819
9.0029
33
A
1540.9687
0.9680
34
A
1717.7972
13.1198
35
A
1741.3097
1.0632
36
A
2963.8194
81.8950
37
A
3006.5048
61.3882
38
A
3027.3514
40.7686
39
A
3071.2381
26.0898
40
A
3114.7595
14.7647
41
A
3128.8722
22.2972
42
A
3144.6967
24.7492
43
A
3154.5057
32.3586
44
A
3171.1037
18.4874
45
A
3742.0156
4.7636
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880