WebMO Job Summary

237295: C15H14O4N(-1) (E) intermediate E1cB TS2 (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,NewEstmFC) SCRF=(PCM,Solvent=Water) FREQ
Method B3LYP
Stoichiometry C15H14NO4(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -935.952584599 Hartree
ZPE 0.258592 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -935.675478 Hartree
Enthalpy -935.674534 Hartree
Free Energy -935.742685 Hartree
Cv 69.415 cal/mol-K
Entropy 143.436 cal/mol-K
Dipole Moment 15.0209 Debye
Server class (238200)
CPU time 150176 sec

Geometry Sequence Energies

Step Energy (au)  
0 -935.954574750  
1 -935.953788202  
2 -935.958049599  
3 -935.956135178  
4 -935.951982831  
5 -935.950144388  
6 -935.950059733  
7 -935.950936091  
8 -935.950633844  
9 -935.951550803  
10 -935.951787236  
11 -935.952270180  
12 -935.952438387  
13 -935.952539211  
14 -935.952561911  
15 -935.952577328  
16 -935.950584350  
17 -935.948850656  
18 -935.951890204  
19 -935.952345844  
20 -935.952595768  
21 -935.952563722  
22 -935.952009639  
23 -935.952501709  
24 -935.952041854  
25 -935.950988877  
26 -935.952369082  
27 -935.952423103  
28 -935.952569058  
29 -935.952583583  
30 -935.952584421  
31 -935.952580778  
32 -935.952584625  
33 -935.952584640  
34 -935.952584562  
35 -935.952584599  
36 -935.952584599  
37 -935.952584599  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.30102 0.04339735591
b 0.09881 0.00329594682
c 0.09534 0.00318020008

Partial Charges

Atom Symbol Charge
1 C -0.158238  
2 O -0.482627  
3 C 0.344322  
4 C -0.035611  
5 C -1.268913  
6 C 1.032933  
7 C 0.118278  
8 C -0.160917  
9 C 1.007210  
10 C -0.461242  
11 C -0.307281  
12 C 0.595172  
13 C -0.688070  
14 C -0.508848  
15 H 0.110896  
16 H 0.133971  
17 N -0.053880  
18 O -0.273951  
19 O -0.273708  
20 H 0.133249  
21 H 0.105001  
22 H 0.085027  
23 H 0.107154  
24 C 0.040881  
25 C -0.367318  
26 H 0.105112  
27 H 0.101447  
28 H 0.107152  
29 H 0.112629  
30 H 0.147753  
31 H 0.148619  
32 H 0.147801  
33 O -0.865655  
34 H 0.221654  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -233.6719 2042.1814
2 A 25.9340 2.2917
3 A 33.3042 1.7887
4 A 46.1655 0.6343
5 A 61.3872 13.2878
6 A 78.2016 11.6239
7 A 88.4128 4.1172
8 A 106.3969 23.0503
9 A 112.4534 20.3028
10 A 136.1327 100.8352
11 A 146.1782 7.6453
12 A 170.4905 47.9814
13 A 208.7624 1.7988
14 A 226.5421 10.9956
15 A 246.2917 18.2307
16 A 266.7368 9.6312
17 A 308.1759 4.4936
18 A 330.2039 11.1527
19 A 398.0531 14.0865
20 A 412.2577 147.8870
21 A 426.2814 0.4776
22 A 435.9884 40.3740
23 A 465.2944 4.7437
24 A 485.7091 13.0487
25 A 501.4882 17.3619
26 A 538.5547 108.4085
27 A 543.9855 21.3238
28 A 551.6019 33.1596
29 A 580.8068 439.1666
30 A 641.6150 6.9424
31 A 653.1720 4.0717
32 A 674.5626 51.1964
33 A 706.3625 41.1058
34 A 738.7813 15.5690
35 A 766.0301 14.5355
36 A 777.3136 7.4386
37 A 804.4253 41.3045
38 A 816.6435 1.1291
39 A 822.0446 16.7965
40 A 830.6161 10.7141
41 A 848.8137 84.7994
42 A 853.6234 147.6440
43 A 866.7584 95.2768
44 A 885.7432 21.3993
45 A 955.0255 385.7141
46 A 962.8333 486.3168
47 A 973.1283 151.3157
48 A 987.4001 28.7941
49 A 988.2217 3.8623
50 A 1009.4839 0.2059
51 A 1024.6355 6.5240
52 A 1039.0731 171.9427
53 A 1121.6269 3959.9149
54 A 1131.7016 65.3825
55 A 1134.6944 1.0849
56 A 1168.7478 2.2009
57 A 1182.8050 5231.2048
58 A 1191.9344 35.0433
59 A 1200.4700 6.4939
60 A 1216.1595 28.7141
61 A 1246.2260 4692.3486
62 A 1255.4738 266.1163
63 A 1267.7260 57.1131
64 A 1310.8146 219.2613
65 A 1315.0927 249.9095
66 A 1333.1237 43.4339
67 A 1335.9483 21.5232
68 A 1354.5611 13.3708
69 A 1380.3843 39.0839
70 A 1424.9040 451.9275
71 A 1449.8410 57.5126
72 A 1473.8162 36.1948
73 A 1479.7824 99.7876
74 A 1485.7660 12.9791
75 A 1495.9806 86.3451
76 A 1513.3470 66.3960
77 A 1540.4805 608.3588
78 A 1563.3042 436.5880
79 A 1576.6212 961.1068
80 A 1604.4144 275.9461
81 A 1633.2277 228.3902
82 A 1638.3796 97.1908
83 A 3019.5275 94.4338
84 A 3082.1902 45.4602
85 A 3139.4660 28.5074
86 A 3151.9407 26.0188
87 A 3163.2183 13.0995
88 A 3168.1925 17.9873
89 A 3179.3806 16.7028
90 A 3184.0119 18.3989
91 A 3188.0044 0.7107
92 A 3204.4916 22.1831
93 A 3207.7671 17.3102
94 A 3214.4879 2.5250
95 A 3215.8097 2.2153
96 A 3804.7209 20.6879
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?)