WebMO Job Summary

123842: C15H12O2 C1 enol-enol TS (chloroform) Cs, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=chloroform) Geom=Connectivity freq
Method B3LYP
Stoichiometry C15H12O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -729.498827989 Hartree
ZPE 0.224953 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -729.262381 Hartree
Enthalpy -729.261436 Hartree
Free Energy -729.312152 Hartree
Cv 48.281 cal/mol-K
Entropy 106.741 cal/mol-K
Dipole Moment 4.4875 Debye
Server class (124626)
CPU time 19271.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -729.498796087  
1 -729.498864150  
2 -729.498865996  
3 -729.498880237  
4 -729.498810079  
5 -729.498828485  
6 -729.498826091  
7 -729.498826377  
8 -729.498827908  
9 -729.498827994  
10 -729.498827988  
11 -729.498827989  
12 -729.498827989  
13 -729.498827989  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.39124 0.04640677118
b 0.19946 0.00665326944
c 0.17445 0.00581902564

Partial Charges

Atom Symbol Charge
1 C 0.266072  
2 C 0.888075  
3 C 0.266190  
4 C -0.251929  
5 C -0.080169  
6 C -0.360002  
7 C -0.799211  
8 H 0.106846  
9 H 0.104326  
10 H 0.107618  
11 H 0.105635  
12 H 0.128230  
13 O -0.699625  
14 C -0.261925  
15 C 0.266072  
16 O -0.699625  
17 C 0.888075  
18 C -0.799211  
19 C -0.360002  
20 C -0.080169  
21 C -0.251929  
22 C 0.266190  
23 H 0.128230  
24 H 0.105635  
25 H 0.107618  
26 H 0.104326  
27 H 0.106846  
28 H 0.095040  
29 H 0.602770  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -1012.0040 554.3788
2 A' -25.0815 1.9114
3 A" -20.1735 0.0000
4 A' 70.7555 0.6727
5 A' 82.0169 1.0325
6 A" 98.2428 0.0000
7 A" 199.1122 5.5673
8 A' 204.3701 0.6453
9 A" 209.8851 0.0000
10 A' 251.2299 0.0353
11 A" 378.5549 1.5224
12 A' 400.2933 1.5599
13 A' 407.6603 0.0015
14 A" 408.0499 0.0000
15 A" 449.0015 0.0000
16 A' 468.2453 9.5860
17 A" 502.3443 17.5316
18 A" 628.8130 24.8697
19 A' 632.2987 0.1088
20 A" 639.6749 62.5506
21 A' 651.8713 0.3801
22 A" 686.1743 0.0000
23 A' 691.5595 77.3874
24 A" 699.5010 0.0000
25 A' 719.4584 6.7311
26 A' 757.8066 188.6985
27 A' 761.4734 1.2127
28 A" 806.1322 0.0000
29 A" 812.1497 18.4848
30 A' 833.4248 0.0060
31 A" 852.2933 0.0000
32 A' 854.5756 0.0054
33 A" 949.3261 0.0000
34 A' 949.9231 3.8061
35 A' 968.3444 2.4718
36 A" 990.8312 0.0000
37 A' 991.3538 0.3538
38 A' 1011.8775 0.0901
39 A" 1012.0128 0.0000
40 A' 1018.1279 0.0006
41 A" 1018.5504 9.6809
42 A' 1044.9163 7.3937
43 A" 1047.5405 25.0659
44 A' 1095.5205 1.6727
45 A" 1098.5773 47.2053
46 A' 1109.6128 24.0963
47 A" 1131.6120 10.4298
48 A" 1183.6193 5.9882
49 A' 1184.0032 2.2152
50 A' 1205.6208 7.0076
51 A" 1207.1374 45.8376
52 A" 1252.0616 237.4613
53 A' 1264.4115 94.5739
54 A' 1314.9118 0.6131
55 A" 1324.8264 18.0751
56 A' 1347.9351 165.8005
57 A" 1358.1616 35.9815
58 A' 1358.9326 16.3568
59 A" 1464.7255 455.7868
60 A' 1467.3549 44.8921
61 A" 1512.1537 154.8096
62 A" 1525.8105 2064.6748
63 A' 1528.1934 77.2330
64 A' 1544.0313 323.7588
65 A" 1546.1890 938.2333
66 A" 1620.5749 79.5073
67 A' 1622.3758 23.4191
68 A' 1636.6134 4.7842
69 A" 1636.7735 19.1526
70 A' 1891.5799 131.5193
71 A" 3168.0715 0.4918
72 A' 3168.0812 0.2551
73 A' 3177.7233 21.5900
74 A" 3177.7706 2.1718
75 A' 3187.6424 2.3823
76 A" 3187.6865 53.2663
77 A' 3200.6467 18.3832
78 A" 3201.5453 1.2360
79 A" 3205.8647 12.4007
80 A' 3205.9154 0.4390
81 A' 3268.9931 0.4223
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Experience is what you get when you don't get what you want. -- Dan Stanford