WebMO Job Summary

237341: C15H16O5N(-1) SN2 transition state (H2O), Transition State Optimization - Gaussian

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 C15H16NO5(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
Cv 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  

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

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