WebMO Job Summary
237347: C15H16O5N(-1) E1cB TS1 transition state (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
16
NO
5
(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1012.42311853 Hartree
ZPE
0.281146 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1012.121347 Hartree
Enthalpy
-1012.120403 Hartree
Free Energy
-1012.194318 Hartree
C
v
76.281 cal/mol-K
Entropy
155.568 cal/mol-K
Dipole Moment
16.9525 Debye
Server
class (238252)
CPU time
253432.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1012.36655584
1
-1012.40559981
2
-1012.42011083
3
-1012.41999459
4
-1012.42274415
5
-1012.42136619
6
-1012.41988417
7
-1012.41870301
8
-1012.41943241
9
-1012.42049166
10
-1012.42046894
11
-1012.42150445
12
-1012.42165111
13
-1012.42141149
14
-1012.42188928
15
-1012.42259837
16
-1012.42281747
17
-1012.42304646
18
-1012.42245031
19
-1012.42055398
20
-1012.42259930
21
-1012.42192550
22
-1012.42196928
23
-1012.42302242
24
-1012.42279606
25
-1012.42309082
26
-1012.42311418
27
-1012.42311819
28
-1012.42278116
29
-1012.42305318
30
-1012.42256103
31
-1012.42302855
32
-1012.42285596
33
-1012.42234655
34
-1012.42268928
35
-1012.42308235
36
-1012.42311672
37
-1012.42296104
38
-1012.42311726
39
-1012.42311716
40
-1012.42311842
41
-1012.42311820
42
-1012.42311853
43
-1012.42311853
44
-1012.42311853
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.06432
0.03550189378
b
0.09671
0.00322589836
c
0.09614
0.00320688521
Partial Charges
Atom
Symbol
Charge
1
C
0.085768
2
C
-0.600452
3
C
0.985793
4
C
-0.949427
5
C
-0.518557
6
C
0.718295
7
C
-0.329735
8
C
0.020665
9
H
0.101588
10
H
0.133768
11
N
-0.039739
12
O
-0.255792
13
O
-0.255882
14
H
0.134949
15
H
0.106194
16
H
0.113845
17
C
0.468985
18
C
-0.436531
19
C
-0.185378
20
C
0.316077
21
C
-0.190676
22
C
-0.351093
23
H
0.106878
24
H
0.104480
25
O
-0.490864
26
C
-0.174940
27
H
0.147139
28
H
0.146303
29
H
0.147102
30
H
0.112085
31
H
0.112471
32
H
0.081696
33
O
-0.447464
34
H
0.275966
35
H
0.518924
36
O
-0.961532
37
H
0.249092
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-1198.6376
19491.0410
2
A
21.8548
4.3259
3
A
27.3299
0.7849
4
A
33.3196
1.5136
5
A
41.7919
4.3654
6
A
49.7770
17.8644
7
A
73.4451
10.6844
8
A
79.9827
1.0428
9
A
93.0620
1.1275
10
A
112.6276
0.3543
11
A
122.4856
130.2690
12
A
130.4992
15.6172
13
A
156.5514
7.3992
14
A
177.9900
1.4742
15
A
226.9292
0.0845
16
A
246.6412
3.7016
17
A
268.1523
22.6524
18
A
279.3502
5.1157
19
A
297.3530
32.8386
20
A
313.7463
179.4132
21
A
326.7872
15.6451
22
A
398.4709
0.6533
23
A
426.5459
0.3491
24
A
427.0753
1.1939
25
A
432.6364
1.9213
26
A
460.3995
17.9516
27
A
486.6423
45.6024
28
A
506.4986
91.3620
29
A
543.3550
43.1263
30
A
550.3701
24.2662
31
A
559.1636
119.2360
32
A
577.1972
80.0934
33
A
636.5960
132.0982
34
A
642.8474
3.7816
35
A
655.0126
37.0421
36
A
674.3138
221.4724
37
A
716.7350
35.1379
38
A
749.2447
3.6480
39
A
766.4457
55.0007
40
A
778.7022
4.1502
41
A
819.0059
16.4815
42
A
822.1049
14.6274
43
A
824.9634
2.7119
44
A
833.3903
111.9658
45
A
848.4515
85.1242
46
A
858.2458
19.0671
47
A
878.4236
110.7127
48
A
913.6158
23.9837
49
A
957.6122
4.7232
50
A
973.1692
2.5026
51
A
982.2728
54.6600
52
A
989.0566
0.2967
53
A
992.9564
54.3611
54
A
1018.2310
43.6541
55
A
1027.1780
0.3635
56
A
1038.7791
175.8151
57
A
1042.8341
33.9055
58
A
1129.3253
29.9486
59
A
1134.5462
269.3646
60
A
1137.3315
29.3590
61
A
1169.0752
1.3631
62
A
1191.0649
118.9390
63
A
1197.7458
13.7132
64
A
1204.7857
66.7914
65
A
1205.7918
281.0045
66
A
1226.2372
164.8750
67
A
1254.2627
870.7299
68
A
1261.9483
61.4067
69
A
1295.3389
1631.1717
70
A
1299.1888
889.0665
71
A
1326.5060
23.2385
72
A
1332.4673
6.5659
73
A
1339.0479
47.0008
74
A
1362.6511
26.8772
75
A
1379.2313
17.8622
76
A
1388.1630
21.5333
77
A
1410.1645
24.6856
78
A
1440.2776
400.7674
79
A
1453.4892
14.5817
80
A
1473.7364
13.1178
81
A
1476.8156
106.7978
82
A
1485.6663
12.6818
83
A
1496.8874
43.4996
84
A
1515.1040
7.6655
85
A
1539.8784
157.7935
86
A
1541.2597
52.0375
87
A
1585.1348
55.4423
88
A
1611.9844
23.9134
89
A
1630.7573
358.7021
90
A
1642.1518
92.7445
91
A
3002.2020
54.1037
92
A
3017.2231
72.7274
93
A
3049.6647
59.9843
94
A
3078.5945
48.1589
95
A
3137.1812
27.6117
96
A
3158.0115
17.6702
97
A
3166.6821
17.3899
98
A
3171.0355
15.1504
99
A
3181.4947
15.3140
100
A
3188.3100
13.1071
101
A
3205.8940
10.3262
102
A
3214.3653
2.0410
103
A
3215.2394
2.8211
104
A
3784.1759
22.5889
105
A
3812.6412
17.1095
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE