WebMO Job Summary
256128: John Determan - E2 Knoevenagel TS aug-cc-pVDZ, Import - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/aug-cc-pVDZ opt(TS,NoEigenTest,calcFC) freq SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
15
H
16
NO
5
(1-)
Symmetry
C1
Basis
Aug-CC-pVDZ
RB3LYP Energy
-1012.24869025 Hartree
ZPE
0.280891 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1011.947123 Hartree
Enthalpy
-1011.946178 Hartree
Free Energy
-1012.020431 Hartree
C
v
76.478 cal/mol-K
Entropy
156.279 cal/mol-K
Dipole Moment
16.8479 Debye
Server
(0)
CPU time
913411.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1012.16824842
1
-1012.18171835
2
-1012.19557210
3
-1012.20927322
4
-1012.22239929
5
-1012.23396451
6
-1012.24225347
7
-1012.24402639
8
-1012.24385423
9
-1012.24628923
10
-1012.24682017
11
-1012.24617473
12
-1012.24579137
13
-1012.24505798
14
-1012.24464842
15
-1012.24692413
16
-1012.24645565
17
-1012.24761732
18
-1012.24503655
19
-1012.24385796
20
-1012.24591323
21
-1012.24620640
22
-1012.24620305
23
-1012.24700616
24
-1012.24735274
25
-1012.24737829
26
-1012.24689939
27
-1012.24704804
28
-1012.24761857
29
-1012.24768914
30
-1012.24783645
31
-1012.24806570
32
-1012.24817092
33
-1012.24817303
34
-1012.24798025
35
-1012.24800771
36
-1012.24843935
37
-1012.24864395
38
-1012.24868297
39
-1012.24851403
40
-1012.24868549
41
-1012.24869467
42
-1012.24869380
43
-1012.24831201
44
-1012.24865000
45
-1012.24862582
46
-1012.24868960
47
-1012.24869233
48
-1012.24869525
49
-1012.24851382
50
-1012.24866828
51
-1012.24869179
52
-1012.24869031
53
-1012.24844357
54
-1012.24866811
55
-1012.24867871
56
-1012.24869473
57
-1012.24867994
58
-1012.24869033
59
-1012.24869153
60
-1012.24868133
61
-1012.24869507
62
-1012.24797611
63
-1012.24862805
64
-1012.24867772
65
-1012.24868683
66
-1012.24868912
67
-1012.24869020
68
-1012.24810773
69
-1012.24862769
70
-1012.24868396
71
-1012.24869145
72
-1012.24867277
73
-1012.24869588
74
-1012.24869152
75
-1012.24837140
76
-1012.24865382
77
-1012.24867960
78
-1012.24868965
79
-1012.24869382
80
-1012.24869211
81
-1012.24869338
82
-1012.24869617
83
-1012.24851734
84
-1012.24867753
85
-1012.24867861
86
-1012.24868871
87
-1012.24868847
88
-1012.24869016
89
-1012.24869090
90
-1012.24689925
91
-1012.24735658
92
-1012.24740228
93
-1012.24756634
94
-1012.24768106
95
-1012.24784146
96
-1012.24741233
97
-1012.24781416
98
-1012.24786291
99
-1012.24779780
100
-1012.24785244
101
-1012.24712689
102
-1012.24827430
103
-1012.24856057
104
-1012.24868093
105
-1012.24868890
106
-1012.24869248
107
-1012.24764815
108
-1012.24860162
109
-1012.24867902
110
-1012.24868787
111
-1012.24778279
112
-1012.24860087
113
-1012.24863284
114
-1012.24868642
115
-1012.24869152
116
-1012.24869041
117
-1012.24869038
118
-1012.24869025
119
-1012.24869025
120
-1012.24869025
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.05850
0.03530775948
b
0.09614
0.00320688521
c
0.09549
0.00318520355
Partial Charges
Atom
Symbol
Charge
1
C
1.292373
2
O
-0.690119
3
C
0.392879
4
C
0.892315
5
C
0.488329
6
C
1.201801
7
C
1.584081
8
C
-0.532296
9
C
1.888544
10
C
1.352786
11
C
0.494223
12
C
0.489169
13
C
0.428954
14
C
0.693636
15
H
-1.142753
16
H
-0.891524
17
N
0.734597
18
O
-0.802172
19
O
-0.801520
20
H
-0.948504
21
H
-1.225846
22
H
-0.643777
23
H
-0.746160
24
C
1.764729
25
C
0.521980
26
H
-0.957772
27
H
-1.269215
28
H
-1.130852
29
H
-1.229743
30
H
-0.565488
31
H
-0.189401
32
H
-0.194448
33
O
-0.742078
34
H
0.121844
35
H
0.178085
36
O
-0.779321
37
H
-0.037335
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-1147.1103
19823.2847
2
A
20.2922
3.9322
3
A
23.9174
1.6974
4
A
33.6205
1.7391
5
A
38.5344
2.0335
6
A
49.6646
21.0894
7
A
73.0093
9.7126
8
A
81.5042
1.6282
9
A
93.0089
1.1019
10
A
113.0019
105.5782
11
A
114.4822
14.0027
12
A
129.5599
8.6370
13
A
156.4984
6.8673
14
A
179.0300
1.2144
15
A
229.1760
0.4779
16
A
249.9725
4.3241
17
A
270.9959
12.5637
18
A
280.6789
6.5246
19
A
298.4488
26.2048
20
A
319.4064
185.8219
21
A
326.7519
19.4328
22
A
397.5561
1.3818
23
A
424.2088
0.4645
24
A
425.3435
1.2944
25
A
430.9127
2.4001
26
A
459.8343
20.8259
27
A
488.0277
40.4937
28
A
505.1216
108.8183
29
A
540.5217
119.9640
30
A
544.7096
62.7575
31
A
549.2469
15.3661
32
A
574.8191
75.6642
33
A
633.0267
123.7477
34
A
637.5574
3.9590
35
A
650.8349
44.4004
36
A
672.4745
288.1775
37
A
716.6382
33.5131
38
A
744.9035
3.6792
39
A
763.1588
55.4062
40
A
776.2913
4.6793
41
A
814.4322
18.9519
42
A
818.1578
28.6621
43
A
822.7879
8.0465
44
A
830.9146
108.6998
45
A
844.0538
80.2584
46
A
857.3485
14.5091
47
A
877.7970
131.9199
48
A
911.5225
23.0231
49
A
947.7203
1.8816
50
A
972.7199
8.4849
51
A
980.1747
62.7907
52
A
990.3320
18.9368
53
A
999.5951
4.6282
54
A
1011.5850
39.5850
55
A
1017.2947
1.0358
56
A
1044.2429
137.2839
57
A
1049.0458
61.4810
58
A
1122.9774
27.0979
59
A
1130.5974
18.1996
60
A
1133.8623
247.1083
61
A
1156.1260
1.3422
62
A
1183.4238
72.0122
63
A
1189.6996
42.0554
64
A
1198.7008
22.3150
65
A
1203.3854
164.7928
66
A
1225.5098
39.6107
67
A
1253.5570
843.3773
68
A
1258.7538
57.4669
69
A
1299.4690
279.0718
70
A
1309.9773
2399.2663
71
A
1318.6488
82.3355
72
A
1326.3606
24.8276
73
A
1339.5089
99.6779
74
A
1361.7655
9.7834
75
A
1372.9082
31.2808
76
A
1380.7593
11.0299
77
A
1402.8981
21.7652
78
A
1445.4270
7.3782
79
A
1447.7717
14.9755
80
A
1459.0669
202.7541
81
A
1463.8182
11.7912
82
A
1472.5923
32.1323
83
A
1482.1962
289.7004
84
A
1503.4512
20.1003
85
A
1528.9203
135.3878
86
A
1531.8474
86.0452
87
A
1592.6102
65.2985
88
A
1617.3732
23.0246
89
A
1636.9531
369.2899
90
A
1648.0836
94.9980
91
A
3012.4908
59.7748
92
A
3018.7246
76.2631
93
A
3059.1112
64.2490
94
A
3088.9428
50.9838
95
A
3154.3083
29.3086
96
A
3169.0619
18.6459
97
A
3176.6400
18.4527
98
A
3182.1885
16.1845
99
A
3191.5097
16.4107
100
A
3200.2549
13.8555
101
A
3217.6076
10.9712
102
A
3224.5332
2.7032
103
A
3225.6631
3.1755
104
A
3773.7318
19.4041
105
A
3796.6439
13.8573
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN