WebMO Job Summary

262046: C19H18O trans trans dialdol product C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C19H18O
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
Cv 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  

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

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