WebMO Job Summary

238228: C15H14O4N(-1) (E) to (Z) intermediate E1cB (H2O) TS1, Transition State Optimization - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcfc) SCRF=(PCM,Solvent=Water) freq
Method B3LYP
Stoichiometry C15H14NO4(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -935.970044449 Hartree
ZPE 0.262084 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -935.690983 Hartree
Enthalpy -935.690039 Hartree
Free Energy -935.753750 Hartree
Cv 66.521 cal/mol-K
Entropy 134.091 cal/mol-K
Dipole Moment 21.7782 Debye
Server class (239132)
CPU time 77195.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -935.970040052  
1 -935.970044483  
2 -935.970044449  
3 -935.970044449  
4 -935.970044449  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.48265 0.01609947105
b 0.17738 0.00591675992
c 0.13884 0.00463120390

Partial Charges

Atom Symbol Charge
1 C 0.709293  
2 C -0.108336  
3 C -0.059577  
4 C 0.637577  
5 C -0.287316  
6 C -0.401313  
7 C 0.828513  
8 C -0.494165  
9 C -0.443925  
10 H 0.138673  
11 H 0.118245  
12 N -0.089007  
13 O -0.394459  
14 O -0.392444  
15 H 0.118353  
16 H 0.090138  
17 C -0.521238  
18 C -0.136091  
19 C 0.128524  
20 C 0.093964  
21 C -0.802474  
22 H 0.105293  
23 H 0.112333  
24 O -0.481327  
25 C -0.174745  
26 H 0.147198  
27 H 0.148397  
28 H 0.146249  
29 H 0.104714  
30 H 0.120988  
31 H 0.084803  
32 H 0.109524  
33 O -0.440664  
34 H 0.284300  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -27.9514 0.6978
2 A 26.0820 5.6140
3 A 42.8715 1.2849
4 A 61.3949 0.4667
5 A 85.0021 1.4105
6 A 100.6777 4.2632
7 A 122.9056 2.9532
8 A 130.4128 7.3746
9 A 169.8630 3.1676
10 A 178.6659 1.6815
11 A 235.7337 1.0071
12 A 239.8457 2.6865
13 A 253.6914 3.7457
14 A 272.9066 7.3238
15 A 308.6941 57.3502
16 A 319.7374 157.2861
17 A 349.2053 31.3444
18 A 401.1188 1.9215
19 A 426.4863 4.8972
20 A 434.9549 24.7125
21 A 439.3519 32.5255
22 A 458.7355 15.7559
23 A 491.1264 105.2052
24 A 524.6966 1.6309
25 A 545.9879 13.2391
26 A 575.7774 31.0404
27 A 625.8401 10.3650
28 A 631.1382 4.7936
29 A 650.6484 5.7616
30 A 669.9756 63.0365
31 A 687.1405 32.2038
32 A 712.6502 15.3750
33 A 742.1605 3.3273
34 A 752.4101 5.7560
35 A 775.5417 14.0392
36 A 798.6523 357.1219
37 A 807.1771 95.9437
38 A 813.4606 27.4727
39 A 823.7579 6.2168
40 A 841.0202 71.9907
41 A 841.6148 47.4109
42 A 873.3738 61.6770
43 A 955.5982 179.8249
44 A 965.4554 223.9315
45 A 979.0665 128.4628
46 A 982.6230 0.4155
47 A 984.4287 0.1432
48 A 991.5365 0.4491
49 A 1021.0838 111.8193
50 A 1028.0779 2.5975
51 A 1042.5065 127.5926
52 A 1112.8911 736.2010
53 A 1125.3850 20.7769
54 A 1129.6024 19.6899
55 A 1169.4334 1.3257
56 A 1184.8562 1713.3252
57 A 1190.4231 84.5378
58 A 1198.4303 9.4965
59 A 1203.2963 64.1332
60 A 1238.8358 121.7411
61 A 1252.9467 124.6202
62 A 1258.5509 328.9665
63 A 1270.4880 393.8096
64 A 1311.4004 106.9326
65 A 1331.3917 57.8624
66 A 1341.1973 2638.8660
67 A 1342.8578 1363.2219
68 A 1377.1248 81.7272
69 A 1384.6715 343.5391
70 A 1391.1590 96.2828
71 A 1447.3515 18.4162
72 A 1468.4742 240.3037
73 A 1473.6128 8.6311
74 A 1485.6219 12.5781
75 A 1497.1041 32.6153
76 A 1498.6581 38.8394
77 A 1540.1258 165.4958
78 A 1549.3168 31.1333
79 A 1591.0102 6.8927
80 A 1610.8372 19.5580
81 A 1642.9510 83.5872
82 A 1643.7547 319.9912
83 A 2954.6952 93.2599
84 A 3017.3313 71.3160
85 A 3078.8447 47.5063
86 A 3115.5898 55.5019
87 A 3137.6613 26.9767
88 A 3152.4376 29.3689
89 A 3155.7530 20.3407
90 A 3174.1030 7.7186
91 A 3189.6852 11.8462
92 A 3197.2554 4.2969
93 A 3205.0530 10.4276
94 A 3206.7496 8.4706
95 A 3228.2249 2.9028
96 A 3771.6182 0.5202
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE.