WebMO Job Summary

237347: C15H16O5N(-1) E1cB TS1 transition state (H2O), Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=Water) freq
Method B3LYP
Stoichiometry C15H16NO5(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1012.42311853 Hartree
ZPE 0.281146 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1012.121347 Hartree
Enthalpy -1012.120403 Hartree
Free Energy -1012.194318 Hartree
Cv 76.281 cal/mol-K
Entropy 155.568 cal/mol-K
Dipole Moment 16.9525 Debye
Server class (238252)
CPU time 253432.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1012.36655584  
1 -1012.40559981  
2 -1012.42011083  
3 -1012.41999459  
4 -1012.42274415  
5 -1012.42136619  
6 -1012.41988417  
7 -1012.41870301  
8 -1012.41943241  
9 -1012.42049166  
10 -1012.42046894  
11 -1012.42150445  
12 -1012.42165111  
13 -1012.42141149  
14 -1012.42188928  
15 -1012.42259837  
16 -1012.42281747  
17 -1012.42304646  
18 -1012.42245031  
19 -1012.42055398  
20 -1012.42259930  
21 -1012.42192550  
22 -1012.42196928  
23 -1012.42302242  
24 -1012.42279606  
25 -1012.42309082  
26 -1012.42311418  
27 -1012.42311819  
28 -1012.42278116  
29 -1012.42305318  
30 -1012.42256103  
31 -1012.42302855  
32 -1012.42285596  
33 -1012.42234655  
34 -1012.42268928  
35 -1012.42308235  
36 -1012.42311672  
37 -1012.42296104  
38 -1012.42311726  
39 -1012.42311716  
40 -1012.42311842  
41 -1012.42311820  
42 -1012.42311853  
43 -1012.42311853  
44 -1012.42311853  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.06432 0.03550189378
b 0.09671 0.00322589836
c 0.09614 0.00320688521

Partial Charges

Atom Symbol Charge
1 C 0.085768  
2 C -0.600452  
3 C 0.985793  
4 C -0.949427  
5 C -0.518557  
6 C 0.718295  
7 C -0.329735  
8 C 0.020665  
9 H 0.101588  
10 H 0.133768  
11 N -0.039739  
12 O -0.255792  
13 O -0.255882  
14 H 0.134949  
15 H 0.106194  
16 H 0.113845  
17 C 0.468985  
18 C -0.436531  
19 C -0.185378  
20 C 0.316077  
21 C -0.190676  
22 C -0.351093  
23 H 0.106878  
24 H 0.104480  
25 O -0.490864  
26 C -0.174940  
27 H 0.147139  
28 H 0.146303  
29 H 0.147102  
30 H 0.112085  
31 H 0.112471  
32 H 0.081696  
33 O -0.447464  
34 H 0.275966  
35 H 0.518924  
36 O -0.961532  
37 H 0.249092  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -1198.6376 19491.0410
2 A 21.8548 4.3259
3 A 27.3299 0.7849
4 A 33.3196 1.5136
5 A 41.7919 4.3654
6 A 49.7770 17.8644
7 A 73.4451 10.6844
8 A 79.9827 1.0428
9 A 93.0620 1.1275
10 A 112.6276 0.3543
11 A 122.4856 130.2690
12 A 130.4992 15.6172
13 A 156.5514 7.3992
14 A 177.9900 1.4742
15 A 226.9292 0.0845
16 A 246.6412 3.7016
17 A 268.1523 22.6524
18 A 279.3502 5.1157
19 A 297.3530 32.8386
20 A 313.7463 179.4132
21 A 326.7872 15.6451
22 A 398.4709 0.6533
23 A 426.5459 0.3491
24 A 427.0753 1.1939
25 A 432.6364 1.9213
26 A 460.3995 17.9516
27 A 486.6423 45.6024
28 A 506.4986 91.3620
29 A 543.3550 43.1263
30 A 550.3701 24.2662
31 A 559.1636 119.2360
32 A 577.1972 80.0934
33 A 636.5960 132.0982
34 A 642.8474 3.7816
35 A 655.0126 37.0421
36 A 674.3138 221.4724
37 A 716.7350 35.1379
38 A 749.2447 3.6480
39 A 766.4457 55.0007
40 A 778.7022 4.1502
41 A 819.0059 16.4815
42 A 822.1049 14.6274
43 A 824.9634 2.7119
44 A 833.3903 111.9658
45 A 848.4515 85.1242
46 A 858.2458 19.0671
47 A 878.4236 110.7127
48 A 913.6158 23.9837
49 A 957.6122 4.7232
50 A 973.1692 2.5026
51 A 982.2728 54.6600
52 A 989.0566 0.2967
53 A 992.9564 54.3611
54 A 1018.2310 43.6541
55 A 1027.1780 0.3635
56 A 1038.7791 175.8151
57 A 1042.8341 33.9055
58 A 1129.3253 29.9486
59 A 1134.5462 269.3646
60 A 1137.3315 29.3590
61 A 1169.0752 1.3631
62 A 1191.0649 118.9390
63 A 1197.7458 13.7132
64 A 1204.7857 66.7914
65 A 1205.7918 281.0045
66 A 1226.2372 164.8750
67 A 1254.2627 870.7299
68 A 1261.9483 61.4067
69 A 1295.3389 1631.1717
70 A 1299.1888 889.0665
71 A 1326.5060 23.2385
72 A 1332.4673 6.5659
73 A 1339.0479 47.0008
74 A 1362.6511 26.8772
75 A 1379.2313 17.8622
76 A 1388.1630 21.5333
77 A 1410.1645 24.6856
78 A 1440.2776 400.7674
79 A 1453.4892 14.5817
80 A 1473.7364 13.1178
81 A 1476.8156 106.7978
82 A 1485.6663 12.6818
83 A 1496.8874 43.4996
84 A 1515.1040 7.6655
85 A 1539.8784 157.7935
86 A 1541.2597 52.0375
87 A 1585.1348 55.4423
88 A 1611.9844 23.9134
89 A 1630.7573 358.7021
90 A 1642.1518 92.7445
91 A 3002.2020 54.1037
92 A 3017.2231 72.7274
93 A 3049.6647 59.9843
94 A 3078.5945 48.1589
95 A 3137.1812 27.6117
96 A 3158.0115 17.6702
97 A 3166.6821 17.3899
98 A 3171.0355 15.1504
99 A 3181.4947 15.3140
100 A 3188.3100 13.1071
101 A 3205.8940 10.3262
102 A 3214.3653 2.0410
103 A 3215.2394 2.8211
104 A 3784.1759 22.5889
105 A 3812.6412 17.1095
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE