WebMO Job Summary

128791: C14H11O3N endo transition state (B3LYP/6-31G(d)), 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
Method B3LYP
Stoichiometry C14H11NO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -820.469155665 Hartree
ZPE 0.221629 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -820.233883 Hartree
Enthalpy -820.232939 Hartree
Free Energy -820.288952 Hartree
Cv 54.258 cal/mol-K
Entropy 117.890 cal/mol-K
Dipole Moment 2.6977 Debye
Server class (129578)
CPU time 2695 sec

Geometry Sequence Energies

Step Energy (au)  
0 -820.469155665  
1 -820.469155665  
2 -820.469155665  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.95309 0.03179166035
b 0.30387 0.01013601216
c 0.27923 0.00931411023

Partial Charges

Atom Symbol Charge
1 C 0.617992  
2 O -0.495972  
3 N -0.614417  
4 C 0.613119  
5 O -0.492667  
6 C -0.244532  
7 H 0.175836  
8 C -0.246228  
9 H 0.176160  
10 C 0.301086  
11 C -0.140587  
12 C -0.147193  
13 C -0.120718  
14 C -0.145940  
15 C -0.141831  
16 H 0.148168  
17 H 0.131510  
18 H 0.129169  
19 H 0.133241  
20 H 0.162480  
21 C -0.122914  
22 H 0.175180  
23 C 0.064015  
24 H 0.174203  
25 O -0.374083  
26 C 0.068188  
27 C -0.126694  
28 H 0.169799  
29 H 0.173630  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -486.42 (-506.6898) 27.6699
2 A 39.07 (40.6972) 0.7898
3 A 46.06 (47.9831) 0.6413
4 A 74.64 (77.7515) 0.5213
5 A 93.81 (97.7183) 0.7311
6 A 117.01 (121.8870) 1.7196
7 A 127.92 (133.2506) 6.9442
8 A 164.99 (171.8679) 1.0775
9 A 226.05 (235.4725) 1.7161
10 A 264.39 (275.4021) 1.5783
11 A 270.33 (281.5960) 5.8358
12 A 305.12 (317.8297) 5.5846
13 A 364.81 (380.0096) 0.1614
14 A 400.98 (417.6847) 0.8462
15 A 437.70 (455.9398) 1.1005
16 A 445.93 (464.5093) 2.4293
17 A 498.15 (518.9095) 6.1041
18 A 539.08 (561.5397) 32.8341
19 A 560.08 (583.4155) 1.6557
20 A 595.40 (620.2128) 28.8860
21 A 606.27 (631.5324) 0.7745
22 A 628.26 (654.4337) 18.3295
23 A 673.95 (702.0272) 16.4351
24 A 684.34 (712.8590) 7.9119
25 A 689.18 (717.8922) 14.7728
26 A 719.27 (749.2410) 18.1442
27 A 739.89 (770.7217) 32.2561
28 A 744.71 (775.7447) 33.0304
29 A 757.27 (788.8223) 37.8679
30 A 808.48 (842.1622) 0.5607
31 A 817.21 (851.2620) 12.1367
32 A 828.53 (863.0526) 7.9725
33 A 832.25 (866.9303) 5.3440
34 A 844.46 (879.6437) 2.5067
35 A 877.96 (914.5456) 2.5713
36 A 888.86 (925.8929) 10.3796
37 A 910.34 (948.2736) 10.5235
38 A 923.39 (961.8681) 0.4973
39 A 950.27 (989.8673) 0.2132
40 A 955.52 (995.3360) 2.4596
41 A 960.62 (1000.6444) 2.3521
42 A 979.76 (1020.5800) 0.1817
43 A 995.34 (1036.8107) 35.4787
44 A 1011.03 (1053.1528) 3.0008
45 A 1013.25 (1055.4672) 14.9694
46 A 1018.76 (1061.2090) 4.9457
47 A 1028.58 (1071.4387) 7.1313
48 A 1059.91 (1104.0727) 11.9579
49 A 1073.60 (1118.3305) 1.9729
50 A 1109.80 (1156.0371) 50.5678
51 A 1123.88 (1170.7125) 4.1797
52 A 1146.57 (1194.3437) 0.1929
53 A 1151.29 (1199.2562) 60.2286
54 A 1166.05 (1214.6379) 11.9972
55 A 1182.27 (1231.5301) 47.0615
56 A 1248.97 (1301.0069) 0.6549
57 A 1283.93 (1337.4301) 1.8635
58 A 1297.27 (1351.3279) 0.2294
59 A 1316.94 (1371.8097) 1.1690
60 A 1332.62 (1388.1500) 501.4375
61 A 1354.86 (1411.3123) 28.4911
62 A 1381.38 (1438.9381) 7.9679
63 A 1406.54 (1465.1464) 11.7443
64 A 1443.42 (1503.5610) 5.8813
65 A 1475.43 (1536.9108) 1.7626
66 A 1486.95 (1548.9089) 88.1090
67 A 1579.53 (1645.3481) 2.4753
68 A 1594.87 (1661.3210) 22.4466
69 A 1723.09 (1794.8807) 524.9451
70 A 1773.56 (1847.4553) 65.9549
71 A 3057.42 (3184.8095) 0.0504
72 A 3067.50 (3195.3087) 20.5775
73 A 3080.27 (3208.6178) 33.8444
74 A 3100.47 (3229.6609) 1.2478
75 A 3113.22 (3242.9335) 0.7004
76 A 3114.83 (3244.6094) 2.9859
77 A 3126.07 (3256.3255) 0.6669
78 A 3129.20 (3259.5885) 1.1874
79 A 3136.46 (3267.1462) 0.8502
80 A 3141.72 (3272.6264) 1.3545
81 A 3153.41 (3284.7984) 0.3646
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.