WebMO Job Summary

556243: C10H12O4 D-A Endo TS 2, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry C10H12O4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -689.106732906 Hartree
ZPE 0.206802 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -688.886941 Hartree
Enthalpy -688.885996 Hartree
Free Energy -688.939002 Hartree
Cv 49.421 cal/mol-K
Entropy 111.559 cal/mol-K
Dipole Moment 4.7487 Debye
Server batch (569306)
CPU time 35654.3 sec

Geometry Sequence Energies

Step Energy  
0 -689.098266186  
1 -689.099573271  
2 -689.099905427  
3 -689.100521625  
4 -689.096374990  
5 -689.095936157  
6 -689.093655834  
7 -689.100741627  
8 -689.104516596  
9 -689.105935820  
10 -689.103847748  
11 -689.101961249  
12 -689.098689255  
13 -689.097280527  
14 -689.096323598  
15 -689.097949187  
16 -689.098253284  
17 -689.098107353  
18 -689.104717759  
19 -689.102532432  
20 -689.102794335  
21 -689.103667131  
22 -689.105766714  
23 -689.105512180  
24 -689.105290056  
25 -689.105341514  
26 -689.106497579  
27 -689.106037319  
28 -689.102643998  
29 -689.106333371  
30 -689.101305130  
31 -689.102621082  
32 -689.103245861  
33 -689.102679309  
34 -689.103057439  
35 -689.103300879  
36 -689.104812633  
37 -689.105822704  
38 -689.106066068  
39 -689.104937039  
40 -689.104089730  
41 -689.103554462  
42 -689.104164730  
43 -689.104866624  
44 -689.105908507  
45 -689.106088033  
46 -689.106590467  
47 -689.106074226  
48 -689.104670218  
49 -689.106481381  
50 -689.106277029  
51 -689.106666517  
52 -689.105149677  
53 -689.102213947  
54 -689.102094323  
55 -689.100294984  
56 -689.098744894  
57 -689.102740954  
58 -689.104553551  
59 -689.105419053  
60 -689.105822253  
61 -689.106426618  
62 -689.106623214  
63 -689.106700630  
64 -689.106727846  
65 -689.106730730  
66 -689.106732432  
67 -689.106732681  
68 -689.106731199  
69 -689.106732906  
70 -689.106732906  
71 -689.106732906  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.07629 0.03590117000
b 0.60026 0.02002251838
c 0.45281 0.01510411579

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -453.4435 1.3745
2 A 54.9318 1.5228
3 A 118.0914 2.2636
4 A 125.5415 1.4022
5 A 136.0131 1.7946
6 A 146.6352 1.0162
7 A 154.3265 0.2677
8 A 170.3552 10.0018
9 A 181.1684 2.3689
10 A 191.4454 3.2540
11 A 286.4709 2.1533
12 A 320.5944 0.2433
13 A 341.8820 0.1928
14 A 379.6241 0.4235
15 A 414.2874 12.1157
16 A 421.6820 2.8961
17 A 500.6851 1.9703
18 A 508.9076 0.6785
19 A 602.3573 23.6845
20 A 625.4388 2.7324
21 A 659.4621 0.2998
22 A 692.3653 217.7625
23 A 723.2966 1.2274
24 A 737.5905 19.8963
25 A 759.1063 0.6013
26 A 792.3049 15.7505
27 A 824.9588 15.0506
28 A 883.2020 21.4177
29 A 896.9809 34.5771
30 A 914.4770 108.6834
31 A 937.3624 5.8513
32 A 943.4674 1.6045
33 A 977.3427 12.4302
34 A 1002.4262 46.1490
35 A 1021.8141 6.1208
36 A 1063.8268 24.3454
37 A 1081.1961 15.9447
38 A 1085.0933 61.7887
39 A 1086.2727 36.1309
40 A 1105.8655 10.8471
41 A 1132.4670 5.9766
42 A 1171.7646 2.7370
43 A 1240.7628 16.2318
44 A 1274.6971 170.3470
45 A 1280.2187 76.2676
46 A 1297.2023 19.4968
47 A 1336.4469 8.4017
48 A 1343.4228 4.0637
49 A 1370.5767 2.0912
50 A 1430.7018 15.9452
51 A 1438.9302 7.9369
52 A 1445.2661 7.0412
53 A 1465.5614 75.3257
54 A 1511.4345 11.1335
55 A 1514.8332 3.4161
56 A 1518.2697 7.2305
57 A 1591.5080 20.4735
58 A 1605.1159 10.8062
59 A 1819.3985 560.8618
60 A 1899.8775 244.3165
61 A 3020.6375 36.4263
62 A 3043.5763 18.0671
63 A 3062.9635 23.8603
64 A 3109.3038 11.0546
65 A 3142.5903 5.8417
66 A 3158.8813 3.8510
67 A 3171.6894 5.4033
68 A 3178.6026 15.2963
69 A 3186.1491 9.9047
70 A 3247.2663 0.2615
71 A 3277.0008 2.6288
72 A 3619.5255 110.0622
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A leading authority is anyone who has guessed right more than once. -- Frank A. Clark