WebMO Job Summary

316710: C11H16OBr(-1) SN2 TS (H2O) 2-bromopropane and 2,6-dimethylphenox, Transition State Optimization - Gaussian

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 C11H16BrO(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3078.4599818 Hartree
ZPE 0.238381 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3078.205717 Hartree
Enthalpy -3078.204773 Hartree
Free Energy -3078.267158 Hartree
Cv 55.901 cal/mol-K
Entropy 131.300 cal/mol-K
Dipole Moment 6.0084 Debye
Server class (318119)
CPU time 37498.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3078.45997630  
1 -3078.45997770  
2 -3078.45997834  
3 -3078.45997773  
4 -3078.45997777  
5 -3078.45997671  
6 -3078.45997649  
7 -3078.45998389  
8 -3078.45997952  
9 -3078.45998129  
10 -3078.45998151  
11 -3078.45998176  
12 -3078.45998180  
13 -3078.45998174  
14 -3078.45998181  
15 -3078.45998180  
16 -3078.45998180  
17 -3078.45998180  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.07189 0.03575440180
b 0.23163 0.00772634514
c 0.20929 0.00698116295

Partial Charges

Atom Symbol Charge
1 C -0.433865  
2 C 0.718175  
3 C -0.493329  
4 C -0.193526  
5 C -0.572416  
6 C 0.701839  
7 C -0.171277  
8 O -0.748704  
9 C -0.475530  
10 H 0.118571  
11 H 0.124665  
12 H 0.113624  
13 H 0.081616  
14 H 0.083397  
15 H 0.081520  
16 H 0.122984  
17 H 0.118427  
18 H 0.113217  
19 C 0.210581  
20 C -0.416965  
21 H 0.175793  
22 H 0.141129  
23 H 0.146522  
24 C -0.463279  
25 H 0.148407  
26 H 0.149210  
27 H 0.167796  
28 H 0.164023  
29 Br -0.712602  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -296.3035 1605.0271
2 A 28.9939 1.5409
3 A 30.6060 1.9003
4 A 50.1937 1.0724
5 A 80.6283 2.3611
6 A 96.3824 12.9923
7 A 114.0350 6.5433
8 A 131.6180 1.0941
9 A 146.5365 8.9127
10 A 163.0968 3.0372
11 A 176.5331 4.4304
12 A 202.1509 18.6309
13 A 225.9968 21.3086
14 A 236.3427 0.9641
15 A 281.2110 22.7743
16 A 293.2507 3.4368
17 A 318.0650 11.5285
18 A 335.6524 74.7939
19 A 405.0532 1.4277
20 A 495.4162 11.5619
21 A 497.4170 3.4266
22 A 503.5247 2.7953
23 A 567.6756 0.5537
24 A 582.0815 0.2373
25 A 679.9147 2.5355
26 A 748.0430 93.6230
27 A 787.3712 10.0511
28 A 802.0053 43.0379
29 A 860.2541 51.7082
30 A 879.4297 71.1527
31 A 902.1677 0.0954
32 A 905.1849 4.0787
33 A 916.7529 21.4793
34 A 945.5876 4.4852
35 A 960.7573 1.2967
36 A 994.9416 18.1133
37 A 1036.5445 1.8839
38 A 1050.2230 473.0730
39 A 1052.4237 15.4505
40 A 1056.1245 11.0212
41 A 1104.0666 62.6777
42 A 1144.0653 28.1570
43 A 1170.4682 0.6344
44 A 1184.4323 35.6388
45 A 1248.3264 15.1138
46 A 1256.6667 2.3448
47 A 1312.8898 17.4439
48 A 1325.8467 382.2879
49 A 1355.6687 6.9109
50 A 1384.4091 22.2300
51 A 1400.2140 70.0076
52 A 1404.1390 7.3689
53 A 1407.9335 30.4812
54 A 1432.9865 338.1271
55 A 1455.2925 7.5938
56 A 1461.6079 35.0253
57 A 1462.4378 8.8005
58 A 1469.6698 5.1343
59 A 1472.1352 1.5948
60 A 1474.7755 4.2627
61 A 1486.1719 12.2782
62 A 1493.7204 104.8426
63 A 1506.0223 10.3654
64 A 1574.1060 2.9191
65 A 1612.0834 82.2519
66 A 3004.0280 74.1853
67 A 3008.2172 90.1104
68 A 3011.7911 72.8824
69 A 3036.1221 14.1637
70 A 3045.0171 53.3474
71 A 3050.8747 41.7456
72 A 3081.8516 41.3386
73 A 3082.1275 19.5727
74 A 3082.8000 37.1568
75 A 3094.4817 15.5552
76 A 3128.1528 31.7049
77 A 3129.6873 17.4036
78 A 3130.9387 79.7992
79 A 3131.3481 16.0482
80 A 3167.8682 63.9126
81 A 3311.7337 5.0582
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859