WebMO Job Summary
237295: C15H14O4N(-1) (E) 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,NewEstmFC) 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
-935.952584599 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
C
v
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
None
Loop
Cycle
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
Show all
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 (?)