WebMO Job Summary
237341: C15H16O5N(-1) SN2 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
-1012.37351303 Hartree
ZPE
0.284207 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1012.068525 Hartree
Enthalpy
-1012.067580 Hartree
Free Energy
-1012.140406 Hartree
C
v
77.329 cal/mol-K
Entropy
153.275 cal/mol-K
Dipole Moment
7.2413 Debye
Server
class (238246)
CPU time
356690.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1012.21039026
1
-1012.32224017
2
-1012.35088230
3
-1012.36316631
4
-1012.36745119
5
-1012.36974431
6
-1012.37034037
7
-1012.37059698
8
-1012.37115967
9
-1012.37270853
10
-1012.37336756
11
-1012.37374146
12
-1012.37309073
13
-1012.37374411
14
-1012.37348502
15
-1012.37093849
16
-1012.37341588
17
-1012.37182115
18
-1012.37318299
19
-1012.37386265
20
-1012.37277157
21
-1012.37150382
22
-1012.37171717
23
-1012.37212468
24
-1012.37280877
25
-1012.37263061
26
-1012.37330656
27
-1012.37289270
28
-1012.37253502
29
-1012.37175746
30
-1012.37278372
31
-1012.37256958
32
-1012.37217054
33
-1012.37130390
34
-1012.37304406
35
-1012.37306232
36
-1012.37290556
37
-1012.37334755
38
-1012.37321563
39
-1012.37260047
40
-1012.37336290
41
-1012.37305191
42
-1012.37342753
43
-1012.37337048
44
-1012.37348409
45
-1012.37347307
46
-1012.37349420
47
-1012.37349765
48
-1012.37349888
49
-1012.37349941
50
-1012.37350215
51
-1012.37350299
52
-1012.37350445
53
-1012.37350532
54
-1012.37350670
55
-1012.37350788
56
-1012.37350987
57
-1012.37351116
58
-1012.37351158
59
-1012.37351218
60
-1012.37351254
61
-1012.37351292
62
-1012.37351303
63
-1012.37351307
64
-1012.37351305
65
-1012.37351305
66
-1012.37351303
67
-1012.37351303
68
-1012.37351303
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.17832
0.03930452447
b
0.09747
0.00325124924
c
0.09520
0.00317553019
Partial Charges
Atom
Symbol
Charge
1
C
0.073512
2
C
0.242026
3
C
-0.299652
4
C
-0.454441
5
C
0.720539
6
C
-0.476631
7
C
-0.460712
8
H
0.169137
9
H
0.142897
10
N
-0.008225
11
O
-0.207709
12
O
-0.213219
13
H
0.142600
14
H
0.115552
15
C
0.520071
16
C
1.333386
17
C
-1.207511
18
C
-0.455442
19
C
0.231499
20
C
-0.231096
21
C
-0.055310
22
H
0.104506
23
H
0.102855
24
O
-0.492651
25
C
-0.169847
26
H
0.146494
27
H
0.146218
28
H
0.145847
29
H
0.110097
30
H
0.108123
31
H
0.110569
32
H
0.148226
33
H
0.121516
34
O
-0.815237
35
H
0.231268
36
O
-0.839139
37
H
0.219881
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-534.9857
1649.3427
2
A
24.8580
1.8980
3
A
34.1418
0.9511
4
A
36.8094
2.2808
5
A
54.4348
0.5246
6
A
66.4952
2.9476
7
A
74.7525
4.2845
8
A
96.8655
15.5537
9
A
110.8384
4.5183
10
A
133.4221
13.7780
11
A
164.8032
148.6375
12
A
170.9684
73.9256
13
A
180.4622
57.0332
14
A
188.0006
115.3688
15
A
197.5055
12.6824
16
A
208.1555
60.8267
17
A
246.1430
1.8784
18
A
255.6091
8.3536
19
A
266.8312
3.7547
20
A
280.5153
3.9903
21
A
298.6051
3.5993
22
A
375.8767
10.1726
23
A
390.1483
18.2328
24
A
408.6813
0.5132
25
A
421.3201
4.7779
26
A
426.5266
25.9204
27
A
429.8103
0.0138
28
A
486.4368
1.3623
29
A
511.6400
22.0712
30
A
534.8873
6.6350
31
A
542.8540
34.3325
32
A
551.8771
38.3504
33
A
643.7110
8.9511
34
A
650.4820
7.7775
35
A
657.8257
34.6997
36
A
685.5862
163.5005
37
A
711.5329
107.9807
38
A
716.9771
17.1917
39
A
746.5197
0.9068
40
A
764.4483
51.5019
41
A
784.3433
24.3063
42
A
815.6821
7.7181
43
A
821.4244
42.3416
44
A
844.9098
54.8872
45
A
846.1791
34.9181
46
A
866.4913
21.6570
47
A
870.4557
34.7656
48
A
896.6412
24.4446
49
A
933.6790
63.4127
50
A
952.7912
5.5607
51
A
971.5056
0.0399
52
A
990.8756
1.3433
53
A
1026.0593
0.3008
54
A
1028.0193
2.7012
55
A
1034.6937
15.3360
56
A
1039.6217
95.5746
57
A
1048.8996
10.9514
58
A
1069.2851
22.7711
59
A
1118.7180
182.3889
60
A
1128.0672
25.2831
61
A
1136.8592
8.3513
62
A
1168.6742
1.3791
63
A
1194.2950
123.3106
64
A
1200.1805
21.7598
65
A
1200.5570
28.8104
66
A
1213.7734
16.2405
67
A
1217.2019
29.2166
68
A
1223.7050
10.3652
69
A
1258.5815
457.1478
70
A
1283.3950
50.0189
71
A
1330.4584
5.2082
72
A
1338.4773
363.0212
73
A
1339.9984
615.6816
74
A
1345.0113
113.6525
75
A
1356.7591
19.1259
76
A
1413.0808
50.4731
77
A
1441.4522
22.0220
78
A
1454.4082
17.5759
79
A
1469.4461
67.7061
80
A
1474.4099
2.9583
81
A
1484.6565
12.3605
82
A
1496.9644
31.4531
83
A
1509.1553
526.6421
84
A
1523.1982
28.6636
85
A
1546.7581
135.7264
86
A
1608.3912
48.4595
87
A
1623.3354
33.0479
88
A
1630.2059
114.8306
89
A
1641.7172
115.5745
90
A
3016.0176
79.9792
91
A
3036.9731
14.8632
92
A
3076.9367
48.8971
93
A
3099.1164
21.0568
94
A
3136.4173
28.0932
95
A
3163.7078
15.5624
96
A
3167.6228
25.9284
97
A
3178.9354
12.2688
98
A
3180.3933
30.0993
99
A
3182.0164
2.9413
100
A
3205.7276
10.9790
101
A
3218.8152
0.1780
102
A
3222.2377
1.2307
103
A
3305.6942
3.9631
104
A
3788.2021
2.8194
105
A
3812.8938
3.8972
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS