WebMO Job Summary

385084: C11H13O3(-1) aldol addition enolate, 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 C11H13O3(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -652.891841439 Hartree
ZPE 0.216425 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -652.661705 Hartree
Enthalpy -652.660760 Hartree
Free Energy -652.717470 Hartree
Cv 51.301 cal/mol-K
Entropy 119.354 cal/mol-K
Dipole Moment 12.2209 Debye
Server class (386667)
CPU time 37137.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -652.851042118  
1 -652.870119079  
2 -652.879955579  
3 -652.883199231  
4 -652.886418951  
5 -652.887929776  
6 -652.889294621  
7 -652.890628359  
8 -652.891383129  
9 -652.891596139  
10 -652.891652205  
11 -652.891735853  
12 -652.891803762  
13 -652.891817549  
14 -652.891827946  
15 -652.891834787  
16 -652.891838292  
17 -652.891841003  
18 -652.891841140  
19 -652.891841382  
20 -652.891841439  
21 -652.891841439  
22 -652.891841439  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.96690 0.06560872188
b 0.27485 0.00916800916
c 0.26378 0.00879875370

Partial Charges

Atom Symbol Charge
1 C -0.151170  
2 O -0.468415  
3 C 0.274554  
4 C -0.028578  
5 C -0.636238  
6 C 0.613860  
7 C 0.116787  
8 C -0.348535  
9 H 0.065986  
10 H 0.106837  
11 C -0.032033  
12 O -0.521414  
13 H 0.331152  
14 C -0.152299  
15 C 0.292139  
16 O -0.729855  
17 C -0.551056  
18 H 0.096525  
19 H 0.077409  
20 H 0.094590  
21 H 0.021707  
22 H 0.043494  
23 H 0.067145  
24 H 0.060445  
25 H 0.114345  
26 H 0.119806  
27 H 0.122814  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.1821 0.0136
2 A 35.3409 1.5705
3 A 55.6194 2.2727
4 A 85.0396 2.1842
5 A 138.9032 2.0565
6 A 160.6092 1.6521
7 A 180.2816 0.2802
8 A 216.7719 2.6760
9 A 229.1525 24.3477
10 A 250.4835 0.2691
11 A 285.7704 10.8870
12 A 340.8647 0.9606
13 A 381.4055 11.1820
14 A 424.0571 1.5616
15 A 430.1861 9.9600
16 A 460.0209 3.4813
17 A 508.3074 10.4554
18 A 545.0828 13.0938
19 A 573.5667 14.4729
20 A 598.5672 29.6557
21 A 615.8838 12.4651
22 A 650.5055 0.4950
23 A 703.2166 7.6064
24 A 737.8035 8.7748
25 A 764.0877 5.1309
26 A 800.3212 11.9540
27 A 836.0904 28.0678
28 A 850.1706 49.8764
29 A 905.3727 52.5996
30 A 922.9464 1.4518
31 A 942.1272 4.9857
32 A 970.3949 18.9398
33 A 980.5856 2.3499
34 A 1024.0211 28.2691
35 A 1032.6880 5.9600
36 A 1041.1130 0.6625
37 A 1071.4232 57.7012
38 A 1087.4389 7.9770
39 A 1121.6432 8.7783
40 A 1171.4321 0.9193
41 A 1184.4674 20.3716
42 A 1190.0279 69.4067
43 A 1199.8550 49.7405
44 A 1219.8041 34.6030
45 A 1245.0283 257.2011
46 A 1262.5960 6.0749
47 A 1305.7876 41.2528
48 A 1328.1874 18.4484
49 A 1361.5132 13.7608
50 A 1367.5311 31.7381
51 A 1416.7904 193.4269
52 A 1441.6430 4.1797
53 A 1463.8308 3.1911
54 A 1471.5526 10.6111
55 A 1474.1370 28.9296
56 A 1487.1887 6.0818
57 A 1507.5626 37.5918
58 A 1534.6481 106.3451
59 A 1550.1855 196.0131
60 A 1594.5326 355.0263
61 A 1616.2655 14.9031
62 A 1640.8024 27.7325
63 A 2810.8894 172.3844
64 A 2982.7762 88.0289
65 A 2993.4889 96.4262
66 A 3028.8908 52.3707
67 A 3041.2128 37.9050
68 A 3062.8444 43.4234
69 A 3100.4191 50.5519
70 A 3117.6550 640.2051
71 A 3144.4607 22.5802
72 A 3160.0007 33.0746
73 A 3162.1356 10.9073
74 A 3184.8868 22.3341
75 A 3193.4839 4.8558
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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