WebMO Job Summary
237323: C15H14O4N(-1) (Z) intermediate E1cB TS2 (H2O), Transition State Optimization - Gaussian
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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
C
15
H
14
NO
4
(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
C
v
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
None
Loop
Cycle
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
Show all
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.