WebMO Job Summary

237323: C15H14O4N(-1) (Z) 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,calcFC) SCRF=(PCM,Solvent=Water) freq
Method B3LYP
Stoichiometry C15H14NO4(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -935.941710851 Hartree
ZPE 0.258668 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -935.664669 Hartree
Enthalpy -935.663725 Hartree
Free Energy -935.731930 Hartree
Cv 69.195 cal/mol-K
Entropy 143.549 cal/mol-K
Dipole Moment 10.2050 Debye
Server class (238228)
CPU time 395413.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -935.894247771  
1 -935.924643719  
2 -935.926408172  
3 -935.931755229  
4 -935.936783381  
5 -935.937121275  
6 -935.934963440  
7 -935.933830260  
8 -935.934039224  
9 -935.936655875  
10 -935.937986135  
11 -935.938170824  
12 -935.938052223  
13 -935.938392547  
14 -935.938029333  
15 -935.938662781  
16 -935.937872325  
17 -935.938145882  
18 -935.938944087  
19 -935.939995509  
20 -935.940387281  
21 -935.939960143  
22 -935.940547276  
23 -935.940839599  
24 -935.940051690  
25 -935.939122677  
26 -935.940583960  
27 -935.940902121  
28 -935.940722604  
29 -935.940955390  
30 -935.940310051  
31 -935.940912907  
32 -935.940903031  
33 -935.941071289  
34 -935.940808157  
35 -935.941059180  
36 -935.941002890  
37 -935.941164622  
38 -935.941180695  
39 -935.941200543  
40 -935.941221687  
41 -935.941236107  
42 -935.941252447  
43 -935.941273236  
44 -935.941262250  
45 -935.941316149  
46 -935.941327028  
47 -935.941347539  
48 -935.941371488  
49 -935.941389875  
50 -935.941403557  
51 -935.941419708  
52 -935.941431757  
53 -935.941456489  
54 -935.940940765  
55 -935.941466989  
56 -935.941486096  
57 -935.941503420  
58 -935.941513847  
59 -935.941527328  
60 -935.941565095  
61 -935.941590147  
62 -935.941602545  
63 -935.941619006  
64 -935.941632387  
65 -935.941636960  
66 -935.941644984  
67 -935.941650966  
68 -935.941665390  
69 -935.941669771  
70 -935.941673790  
71 -935.941676448  
72 -935.941680720  
73 -935.941684685  
74 -935.941690845  
75 -935.941694743  
76 -935.941696785  
77 -935.941698709  
78 -935.941702448  
79 -935.941703842  
80 -935.941704987  
81 -935.941706140  
82 -935.941707115  
83 -935.941707913  
84 -935.941708653  
85 -935.941709444  
86 -935.941709943  
87 -935.941710322  
88 -935.941710605  
89 -935.941710768  
90 -935.941710851  
91 -935.941710851  
92 -935.941710851  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.55429 0.01848912423
b 0.15440 0.00515022963
c 0.13110 0.00437302529

Partial Charges

Atom Symbol Charge
1 C -0.167717  
2 O -0.489313  
3 C 0.294196  
4 C -0.089430  
5 C -0.258733  
6 C 0.960068  
7 C -0.316134  
8 C -0.383859  
9 C 0.975727  
10 C -0.258111  
11 C -0.439856  
12 C 0.759675  
13 C -0.592337  
14 C -0.491715  
15 H 0.126137  
16 H 0.134235  
17 N -0.049158  
18 O -0.267866  
19 O -0.266349  
20 H 0.134398  
21 H 0.105956  
22 H 0.087583  
23 H 0.124886  
24 C -0.621922  
25 C -0.278047  
26 H 0.103200  
27 H 0.112010  
28 H 0.134366  
29 H 0.110318  
30 H 0.147027  
31 H 0.147078  
32 H 0.146436  
33 O -0.860032  
34 H 0.227281  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -241.4223 2121.5545
2 A 20.6502 5.5398
3 A 29.1525 0.5243
4 A 42.3411 2.7741
5 A 61.6577 3.9105
6 A 74.4816 4.6353
7 A 90.5132 3.6468
8 A 102.3716 5.7663
9 A 119.8588 118.7737
10 A 137.6762 3.0640
11 A 164.9584 50.4106
12 A 181.5703 2.1042
13 A 211.5301 40.1578
14 A 235.8353 7.8109
15 A 255.3898 27.4009
16 A 293.4766 24.8374
17 A 312.2273 7.0048
18 A 326.7019 14.7837
19 A 385.8934 4.0211
20 A 426.0613 20.5302
21 A 429.1370 19.4303
22 A 435.5389 69.1354
23 A 448.7617 252.6316
24 A 504.7175 96.1537
25 A 523.2442 29.6510
26 A 543.7372 27.5011
27 A 545.5209 193.8384
28 A 603.6263 47.7491
29 A 613.1022 69.2631
30 A 638.5185 9.0677
31 A 653.6120 3.1065
32 A 695.2138 38.2095
33 A 709.3482 54.9042
34 A 721.3911 113.9042
35 A 736.8677 198.0400
36 A 764.9221 16.2802
37 A 781.7432 41.9471
38 A 810.3512 28.6982
39 A 822.4831 17.6190
40 A 824.0247 22.1547
41 A 838.7028 137.8163
42 A 852.7699 14.1907
43 A 862.4460 35.0116
44 A 890.3755 171.5248
45 A 953.6132 55.5546
46 A 977.4916 25.8866
47 A 985.3867 0.3900
48 A 987.5733 5.0420
49 A 994.0583 1.9183
50 A 1012.6489 1.2537
51 A 1028.0775 14.8125
52 A 1040.2257 171.7782
53 A 1121.2671 2544.4034
54 A 1129.7084 80.9401
55 A 1136.2742 63.6704
56 A 1148.5202 465.7267
57 A 1168.6357 1.7110
58 A 1186.1996 1775.6040
59 A 1196.9326 905.1125
60 A 1200.8145 97.7783
61 A 1238.2820 379.1649
62 A 1255.5665 2866.6138
63 A 1256.9661 1144.1879
64 A 1271.0567 1007.1238
65 A 1314.3585 30.3408
66 A 1331.7004 8.9072
67 A 1334.5565 30.8778
68 A 1360.3060 8.1629
69 A 1431.0488 442.5216
70 A 1435.5891 76.3222
71 A 1451.7336 41.6027
72 A 1465.4785 335.9824
73 A 1474.0635 11.5588
74 A 1485.4082 13.1492
75 A 1496.4387 45.0670
76 A 1507.8948 147.9847
77 A 1531.9826 464.5628
78 A 1544.3237 502.6515
79 A 1576.3551 170.7549
80 A 1597.9524 113.4185
81 A 1627.1681 345.4638
82 A 1635.8886 151.3527
83 A 3018.1546 87.3563
84 A 3079.9279 47.9196
85 A 3126.4472 28.4448
86 A 3137.4590 27.0210
87 A 3168.2692 17.6824
88 A 3172.8474 10.7318
89 A 3175.7890 51.2627
90 A 3187.8266 12.3458
91 A 3197.5518 4.1929
92 A 3206.7741 1.2726
93 A 3210.9842 15.7736
94 A 3215.4006 2.6310
95 A 3219.4666 2.4311
96 A 3811.1693 17.3362
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.