WebMO Job Summary
238228: C15H14O4N(-1) (E) to (Z) intermediate E1cB (H2O) TS1, 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
-935.970044449 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
C
v
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
None
Loop
Cycle
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
Show all
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
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