WebMO Job Summary

556234: C10H12O4 D-A Exo 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 -689.100652777 Hartree
ZPE 0.205809 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -688.881425 Hartree
Enthalpy -688.880481 Hartree
Free Energy -688.934696 Hartree
Cv 50.316 cal/mol-K
Entropy 114.106 cal/mol-K
Dipole Moment 5.1956 Debye
Server batch (569297)
CPU time 15749.7 sec

Geometry Sequence Energies

Step Energy  
0 -689.094136023  
1 -689.097400374  
2 -689.098509243  
3 -689.099406370  
4 -689.101518468  
5 -689.101085701  
6 -689.099744321  
7 -689.097930022  
8 -689.098279369  
9 -689.099025181  
10 -689.099456963  
11 -689.100301879  
12 -689.101121493  
13 -689.100784864  
14 -689.100356258  
15 -689.100466549  
16 -689.100505162  
17 -689.100546721  
18 -689.100604304  
19 -689.100615655  
20 -689.100629808  
21 -689.100638640  
22 -689.100649085  
23 -689.100650818  
24 -689.100651648  
25 -689.100652118  
26 -689.100652412  
27 -689.100652659  
28 -689.100652777  
29 -689.100652777  
30 -689.100652777  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.91174 0.03041237282
b 0.61795 0.02061259326
c 0.40305 0.01344430086

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -449.2222 4.4967
2 A 47.3368 1.2303
3 A 79.9076 0.9263
4 A 116.4531 1.9091
5 A 139.6031 1.7378
6 A 144.0360 0.2148
7 A 152.6317 3.1119
8 A 177.3686 4.1967
9 A 205.1032 0.5156
10 A 231.2057 3.0405
11 A 242.0418 63.9591
12 A 272.9868 26.6194
13 A 288.7056 17.2484
14 A 327.7890 10.1939
15 A 363.8610 0.0718
16 A 410.9392 10.6846
17 A 420.6266 7.3556
18 A 484.4930 3.8835
19 A 571.6595 5.0452
20 A 602.2853 13.4239
21 A 625.4747 4.2048
22 A 697.7558 10.9227
23 A 713.0720 23.1819
24 A 738.7241 10.9327
25 A 764.1340 4.5654
26 A 805.3329 19.8195
27 A 856.3734 5.5594
28 A 889.9644 6.6099
29 A 904.1284 133.2719
30 A 912.4450 3.3092
31 A 919.5251 5.2151
32 A 950.5795 12.7381
33 A 959.2981 15.3594
34 A 989.8400 56.6489
35 A 1026.2479 18.5638
36 A 1047.4711 4.2007
37 A 1070.9039 37.1249
38 A 1075.8239 2.6380
39 A 1091.7326 4.2961
40 A 1098.6862 24.5776
41 A 1142.7162 17.9102
42 A 1173.9867 11.7497
43 A 1223.5284 73.4363
44 A 1262.7923 19.9739
45 A 1270.0097 286.4812
46 A 1286.3392 5.2205
47 A 1297.0859 21.6876
48 A 1346.5431 2.8976
49 A 1355.0292 7.1904
50 A 1391.6476 10.1981
51 A 1436.5160 12.4804
52 A 1443.8291 4.8500
53 A 1474.0159 6.0790
54 A 1508.3619 13.5007
55 A 1527.3330 13.3121
56 A 1542.6480 19.8156
57 A 1599.8292 19.0485
58 A 1609.1486 14.6786
59 A 1834.1906 573.0486
60 A 1893.4716 252.7929
61 A 2970.7414 56.9718
62 A 3035.6548 21.7358
63 A 3062.4850 7.2630
64 A 3097.6079 9.7241
65 A 3130.5838 6.0655
66 A 3158.9770 10.1262
67 A 3174.4690 5.5687
68 A 3177.5060 17.2954
69 A 3199.0897 5.3254
70 A 3257.5681 1.1024
71 A 3276.4375 1.1589
72 A 3762.9032 30.6925
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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