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WebMO Job Summary

556233: C10H12O4 D-A Exo TS 1, 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 -689.09895724 Hartree
ZPE 0.205916 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -688.879645 Hartree
Enthalpy -688.878701 Hartree
Free Energy -688.933144 Hartree
Cv 50.253 cal/mol-K
Entropy 114.586 cal/mol-K
Dipole Moment 6.0942 Debye
Server batch (569296)
CPU time 18792.5 sec

Geometry Sequence Energies

Step Energy  
0 -689.074997388  
1 -689.092862797  
2 -689.095272978  
3 -689.093511020  
4 -689.100715280  
5 -689.094276515  
6 -689.089530233  
7 -689.089040828  
8 -689.089008810  
9 -689.087714214  
10 -689.088747794  
11 -689.090970901  
12 -689.093452387  
13 -689.095580315  
14 -689.098059960  
15 -689.098791078  
16 -689.098880165  
17 -689.098898964  
18 -689.098918194  
19 -689.098932279  
20 -689.098944889  
21 -689.098951091  
22 -689.098640989  
23 -689.098878434  
24 -689.098949867  
25 -689.098955488  
26 -689.098497532  
27 -689.098899255  
28 -689.098924635  
29 -689.098956514  
30 -689.098956763  
31 -689.098956814  
32 -689.098956992  
33 -689.098955494  
34 -689.098957089  
35 -689.098957240  
36 -689.098957240  
37 -689.098957240  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.91765 0.03060950920
b 0.60486 0.02017595786
c 0.39570 0.01319913125

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -457.2654 3.7601
2 A 36.8848 1.3661
3 A 69.2365 1.4590
4 A 120.8015 2.3030
5 A 141.0725 0.6154
6 A 141.6654 2.8996
7 A 150.8106 0.4031
8 A 176.5510 4.8688
9 A 205.3707 0.3645
10 A 235.0330 9.8510
11 A 249.8237 8.4428
12 A 284.6126 1.5498
13 A 309.1198 28.3856
14 A 330.2504 128.5484
15 A 363.5054 0.0455
16 A 411.6798 10.1473
17 A 421.2694 4.9992
18 A 487.7396 3.0384
19 A 575.7850 1.1833
20 A 603.4546 13.5551
21 A 625.4435 3.0764
22 A 710.5131 28.4595
23 A 716.7071 2.3342
24 A 738.9526 10.9141
25 A 764.6091 4.3766
26 A 801.5573 20.5663
27 A 853.1947 2.6519
28 A 889.1735 3.2956
29 A 902.3320 36.7697
30 A 905.2751 103.7185
31 A 918.0990 10.4888
32 A 942.4453 5.8955
33 A 955.7805 14.3062
34 A 983.5074 45.2407
35 A 1010.3224 21.4746
36 A 1034.7761 15.9513
37 A 1068.8494 17.9392
38 A 1072.3644 29.1297
39 A 1090.6833 19.9198
40 A 1098.7541 36.8475
41 A 1137.2395 31.3604
42 A 1174.5948 1.1775
43 A 1220.1624 58.5734
44 A 1268.7030 298.9027
45 A 1274.5150 9.9960
46 A 1297.2138 13.3305
47 A 1337.6397 0.8484
48 A 1344.6006 1.5941
49 A 1372.1322 8.2375
50 A 1402.5298 10.4774
51 A 1432.2029 19.9784
52 A 1439.2265 9.1515
53 A 1443.8618 8.8391
54 A 1508.8982 14.0434
55 A 1525.6338 17.0834
56 A 1528.2521 11.1029
57 A 1598.9552 17.3394
58 A 1608.4956 12.7344
59 A 1836.6236 573.7800
60 A 1896.3017 242.0960
61 A 2991.6270 47.6600
62 A 3037.2157 21.2328
63 A 3099.5106 10.4449
64 A 3113.1984 0.7056
65 A 3132.2418 5.0087
66 A 3156.5822 6.2506
67 A 3166.1787 6.2281
68 A 3175.4362 13.9519
69 A 3181.5357 22.1845
70 A 3256.9307 0.4963
71 A 3273.2839 0.7068
72 A 3757.1629 22.6095
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.