WebMO Job Summary
262046: C19H18O trans trans dialdol product C2v, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
19
H
18
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-810.311102555 Hartree
ZPE
0.311165 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-809.980625 Hartree
Enthalpy
-809.979681 Hartree
Free Energy
-810.052260 Hartree
C
v
71.206 cal/mol-K
Entropy
152.755 cal/mol-K
Dipole Moment
3.6206 Debye
Server
class (262991)
CPU time
18427.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-810.311102555
1
-810.311102555
2
-810.311102555
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.32550
0.04421392082
b
0.08235
0.00274690032
c
0.07761
0.00258879094
Partial Charges
Atom
Symbol
Charge
1
C
-0.484146
2
C
0.601223
3
C
-0.536410
4
C
-0.135597
5
C
0.518409
6
C
-0.378530
7
C
-0.418154
8
H
0.082267
9
H
0.082676
10
C
-0.174266
11
C
0.184620
12
C
0.285759
13
C
0.184620
14
C
-0.174266
15
C
0.518409
16
C
-0.135597
17
C
-0.536410
18
C
0.601223
19
C
-0.418154
20
C
-0.378530
21
H
0.082676
22
H
0.082267
23
C
-0.484146
24
H
0.138219
25
H
0.118575
26
H
0.138219
27
H
0.081747
28
H
0.092753
29
H
0.128602
30
H
0.071335
31
O
-0.508849
32
H
0.071335
33
H
0.128602
34
H
0.092753
35
H
0.081747
36
H
0.138219
37
H
0.118575
38
H
0.138219
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
16.6446
0.4674
2
A2
19.8489
0.0000
3
B1
26.0310
0.1230
4
A2
26.2953
0.0000
5
A1
31.7569
0.4034
6
A2
55.7204
0.0000
7
B1
72.8094
1.4716
8
B1
78.2728
0.0950
9
B2
99.4103
0.1992
10
A1
170.3115
0.0177
11
A2
176.6869
0.0000
12
A2
186.4410
0.0000
13
B1
192.0478
2.6623
14
A1
216.7608
0.4935
15
B2
262.1112
2.5293
16
B2
330.5781
0.0486
17
B1
347.8868
0.3226
18
A2
349.8217
0.0000
19
A1
356.3417
2.2302
20
A2
416.4248
0.0000
21
B1
416.5020
0.0262
22
B2
417.9867
19.4450
23
B1
501.8723
35.9457
24
A2
511.7494
0.0000
25
A1
517.9354
0.8056
26
B2
522.5418
39.9107
27
A1
541.9832
2.8989
28
B2
657.5410
0.3904
29
A1
658.7086
0.0447
30
B1
685.3561
0.7888
31
B2
698.6133
40.6863
32
A2
725.0468
0.0000
33
B1
744.7436
6.2775
34
A1
769.4355
0.0174
35
B2
803.2871
2.1756
36
A2
815.7545
0.0000
37
B1
834.3203
73.9474
38
A2
841.8786
0.0000
39
B1
843.3297
5.8500
40
A1
856.4885
0.0083
41
A2
873.7137
0.0000
42
B2
880.3362
7.0094
43
B1
910.3565
11.5838
44
A2
964.5411
0.0000
45
B1
964.9516
0.9462
46
A2
976.5135
0.0000
47
B1
976.6634
0.0050
48
A1
979.0063
0.1964
49
B2
1006.8589
29.3870
50
A1
1008.4323
1.2574
51
A2
1019.2455
0.0000
52
B1
1027.7533
51.8349
53
B2
1038.0223
11.4628
54
A1
1038.2499
0.4837
55
B1
1063.2161
7.3620
56
A2
1063.2239
0.0000
57
B2
1101.4895
607.7514
58
B2
1141.9267
9.0721
59
A1
1142.4440
11.5111
60
B2
1205.8607
65.9631
61
A1
1206.9032
2.6719
62
A1
1230.6738
0.1124
63
B2
1231.7049
14.6429
64
B2
1232.6529
1.2353
65
A1
1234.4966
0.5359
66
A1
1294.2301
0.0476
67
B2
1310.6982
44.2874
68
B2
1329.4297
22.1160
69
A1
1335.8310
0.5121
70
A1
1346.3915
0.6060
71
B2
1346.9723
0.0024
72
A1
1358.7108
3.9730
73
B2
1367.2850
278.1987
74
B2
1416.1761
0.0512
75
A1
1416.2127
0.2844
76
A1
1445.3541
7.3208
77
B2
1446.1585
38.4056
78
A2
1485.5861
0.0000
79
B1
1485.5876
13.8229
80
A1
1494.8646
29.3176
81
B2
1494.9077
9.1374
82
A1
1547.7554
3.1741
83
B2
1547.9477
50.1058
84
A1
1595.8729
18.2380
85
B2
1597.1665
96.2957
86
A1
1614.0146
144.8578
87
B2
1642.0849
592.8549
88
A1
1650.0558
0.1487
89
B2
1661.3199
544.1693
90
A1
1721.6649
57.2164
91
B2
3022.6533
58.3454
92
A1
3022.7010
12.4951
93
A2
3067.6951
0.0000
94
B1
3067.6977
26.1625
95
B2
3101.7519
20.4152
96
A1
3101.7626
15.5147
97
B2
3140.3985
1.6855
98
A1
3141.2376
0.0575
99
B2
3152.4946
12.5541
100
A1
3153.3946
22.2527
101
B2
3155.5718
3.5053
102
A1
3157.0128
0.0073
103
B2
3157.1272
23.9261
104
A1
3164.7605
5.0258
105
B2
3173.3405
16.8268
106
A1
3173.4485
23.3685
107
B2
3181.6398
0.1357
108
A1
3182.1849
19.0538
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521