WebMO Job Summary
513767: b-ionone C13H20O, 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
13
H
20
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-582.636231699 Hartree
ZPE
0.302279 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-582.318438 Hartree
Enthalpy
-582.317494 Hartree
Free Energy
-582.376389 Hartree
C
v
58.813 cal/mol-K
Entropy
123.954 cal/mol-K
Dipole Moment
3.4266 Debye
Server
batch (526807)
CPU time
13650 sec
Geometry Sequence Energies
Step
Energy
0
-582.606770184
1
-582.631294256
2
-582.632583787
3
-582.633555296
4
-582.634440638
5
-582.634985041
6
-582.635406183
7
-582.635831803
8
-582.636049698
9
-582.636176612
10
-582.636220938
11
-582.636226787
12
-582.636231433
13
-582.636231638
14
-582.636231699
15
-582.636231699
16
-582.636231699
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.10634
0.03690353011
b
0.40292
0.01343996452
c
0.33158
0.01106031827
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
37.9540
4.3115
2
A
47.1771
0.0771
3
A
75.8130
0.6650
4
A
110.6475
0.2998
5
A
118.2242
0.0115
6
A
131.9057
0.5622
7
A
140.3683
2.3322
8
A
201.6635
2.9597
9
A
220.2731
0.2044
10
A
251.9489
0.2971
11
A
262.6178
0.7488
12
A
265.2721
0.3772
13
A
286.8529
0.0829
14
A
311.5809
1.2126
15
A
331.2432
1.7038
16
A
369.7182
0.7188
17
A
378.7398
1.2894
18
A
406.6540
2.3275
19
A
422.8173
1.5115
20
A
450.7564
2.4414
21
A
484.5573
4.5722
22
A
505.6408
0.4772
23
A
576.6012
1.3460
24
A
583.7132
1.5460
25
A
593.1429
28.7187
26
A
664.3179
1.1374
27
A
711.0138
0.3513
28
A
804.2802
2.9329
29
A
853.4355
2.0122
30
A
870.2493
1.9188
31
A
889.7574
2.6031
32
A
907.6947
0.3518
33
A
940.6317
21.2334
34
A
948.3870
0.7625
35
A
955.8601
2.2148
36
A
978.2099
42.1325
37
A
1001.5330
2.7099
38
A
1014.9306
1.0337
39
A
1026.5920
18.9267
40
A
1042.7716
1.2467
41
A
1050.2652
13.2764
42
A
1059.4170
3.5096
43
A
1078.0787
2.3241
44
A
1085.5415
2.2931
45
A
1157.8699
1.0710
46
A
1165.1621
13.9779
47
A
1201.4118
39.6215
48
A
1209.2909
9.4233
49
A
1218.0939
67.3873
50
A
1238.3707
3.7048
51
A
1248.2127
2.5427
52
A
1295.6680
54.1149
53
A
1321.1877
10.4777
54
A
1350.3003
53.0045
55
A
1356.6410
16.6540
56
A
1388.2723
2.6367
57
A
1399.6246
0.9254
58
A
1407.4817
1.6492
59
A
1410.9196
61.7592
60
A
1426.1822
5.4601
61
A
1439.5460
2.7918
62
A
1448.9198
3.7388
63
A
1495.0849
11.8286
64
A
1498.8661
3.9133
65
A
1503.8967
8.0215
66
A
1511.1293
1.7941
67
A
1516.0229
7.5468
68
A
1516.8334
2.7426
69
A
1519.9912
7.0968
70
A
1527.6467
1.6435
71
A
1530.0556
5.5171
72
A
1537.8904
7.0956
73
A
1543.5298
4.9203
74
A
1653.0698
273.7891
75
A
1685.8593
18.9309
76
A
1780.5032
112.1447
77
A
2996.5996
29.8818
78
A
3023.6610
26.5659
79
A
3026.7771
23.4898
80
A
3033.0156
28.7113
81
A
3041.9818
16.5105
82
A
3043.7949
3.5728
83
A
3048.0203
56.5609
84
A
3048.7802
15.6715
85
A
3069.1469
21.3554
86
A
3069.4224
57.7836
87
A
3083.9813
53.3526
88
A
3099.5478
12.0248
89
A
3107.5142
9.6218
90
A
3111.5398
61.2746
91
A
3119.5407
22.2201
92
A
3125.6261
34.6637
93
A
3154.2273
11.1518
94
A
3166.5813
14.5720
95
A
3175.0771
1.6703
96
A
3187.7791
11.7996
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW