WebMO Job Summary
513766: a-ionone C13H20O, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
13
H
20
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-582.631914941 Hartree
ZPE
0.301974 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-582.314467 Hartree
Enthalpy
-582.313523 Hartree
Free Energy
-582.372315 Hartree
C
v
58.822 cal/mol-K
Entropy
123.739 cal/mol-K
Dipole Moment
2.8443 Debye
Server
batch (526806)
CPU time
11346.3 sec
Geometry Sequence Energies
Step
Energy
0
-582.614198455
1
-582.630569257
2
-582.631738015
3
-582.631872271
4
-582.631887493
5
-582.631903100
6
-582.631909042
7
-582.631912802
8
-582.631914235
9
-582.631914886
10
-582.631914941
11
-582.631914941
12
-582.631914941
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.14348
0.03814238716
b
0.39601
0.01320947173
c
0.33785
0.01126946296
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
36.8291
2.2302
2
A
45.9150
0.4513
3
A
66.5910
1.9912
4
A
116.3931
1.6387
5
A
120.0483
0.0444
6
A
148.1898
0.0100
7
A
170.6342
0.3840
8
A
208.8769
0.1212
9
A
210.8082
0.6286
10
A
227.4002
0.7697
11
A
259.4408
1.0093
12
A
275.5598
0.7817
13
A
295.4199
1.0067
14
A
300.0295
0.4115
15
A
338.6065
2.2306
16
A
344.9742
0.8022
17
A
376.7640
0.0305
18
A
407.1941
0.5468
19
A
433.0574
2.5104
20
A
456.7883
5.8224
21
A
483.0272
5.2173
22
A
495.2580
0.7305
23
A
563.9551
16.1677
24
A
590.0709
3.0140
25
A
628.5077
8.2118
26
A
668.2657
2.7060
27
A
740.6112
2.6123
28
A
808.6806
3.1105
29
A
845.7048
1.4266
30
A
860.1515
4.7167
31
A
888.4930
1.5851
32
A
908.5285
0.9108
33
A
936.9407
1.1931
34
A
959.3745
3.5430
35
A
959.4817
13.2791
36
A
969.4703
28.8703
37
A
985.2293
4.9708
38
A
1019.1219
0.4185
39
A
1035.2644
8.2814
40
A
1046.5611
18.6878
41
A
1059.5021
2.1633
42
A
1064.7326
2.4765
43
A
1082.3581
0.9004
44
A
1096.8247
2.8933
45
A
1128.3584
8.5787
46
A
1152.2338
2.8572
47
A
1168.2046
4.4037
48
A
1200.6753
81.4626
49
A
1216.8889
2.5801
50
A
1243.0168
33.2546
51
A
1251.4379
1.9858
52
A
1277.4610
40.3724
53
A
1310.2569
3.9563
54
A
1326.4082
13.2159
55
A
1340.5929
3.7055
56
A
1372.9080
43.4728
57
A
1378.0170
20.3068
58
A
1393.8587
1.6108
59
A
1396.0494
0.8111
60
A
1411.1923
60.1160
61
A
1428.5968
7.5629
62
A
1447.1814
2.4937
63
A
1449.4716
7.2025
64
A
1494.6342
11.4289
65
A
1503.3949
8.2250
66
A
1507.0133
0.8734
67
A
1509.6856
9.1425
68
A
1513.8948
1.5928
69
A
1520.3955
8.0329
70
A
1525.3555
2.1146
71
A
1527.6771
2.0303
72
A
1535.3247
3.7817
73
A
1546.1977
3.5135
74
A
1689.0122
188.3036
75
A
1744.6098
2.3426
76
A
1789.7900
95.5095
77
A
2984.9013
17.2473
78
A
3012.3819
32.2710
79
A
3026.4396
17.6750
80
A
3031.7539
30.7834
81
A
3039.5754
33.6741
82
A
3044.1418
3.2578
83
A
3047.9733
52.0721
84
A
3050.2941
19.0669
85
A
3068.7165
38.5285
86
A
3080.7705
18.2557
87
A
3099.9281
11.2408
88
A
3101.8001
35.7806
89
A
3110.8684
20.8053
90
A
3118.8689
36.2431
91
A
3122.3107
23.4362
92
A
3125.6760
27.8612
93
A
3148.1857
39.9490
94
A
3161.2528
8.6561
95
A
3167.4681
14.6495
96
A
3172.3179
4.5583
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945