WebMO Job Summary

199046: C6H12O2Br(-1) SN2 transition state search, 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) Geom=Connectivity FREQ
Method B3LYP
Stoichiometry C6H12BrO2(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2960.66612908 Hartree
ZPE 0.170872 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2960.482723 Hartree
Enthalpy -2960.481778 Hartree
Free Energy -2960.539149 Hartree
Cv 40.212 cal/mol-K
Entropy 120.746 cal/mol-K
Dipole Moment 4.6098 Debye
Server class (200114)
CPU time 8058.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2960.66606997  
1 -2960.66612827  
2 -2960.66612889  
3 -2960.66612908  
4 -2960.66612908  
5 -2960.66612908  
6 -2960.66612908  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.12942 0.03767339604
b 0.46670 0.01556743632
c 0.35186 0.01173678625

Partial Charges

Atom Symbol Charge
1 C -0.316789  
2 O -0.503736  
3 C 0.583430  
4 C -0.514893  
5 H 0.105224  
6 H 0.102859  
7 H 0.107578  
8 O -0.587281  
9 C 0.152794  
10 C -0.120809  
11 C -0.526533  
12 H 0.093001  
13 H 0.107668  
14 H 0.104918  
15 H 0.107162  
16 H 0.118283  
17 H 0.112956  
18 H 0.124350  
19 H 0.217824  
20 H 0.163068  
21 Br -0.631073  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -329.3039 911.8252
2 A 18.4147 2.0665
3 A 22.3537 0.0243
4 A 39.1690 1.1407
5 A 53.1941 0.7107
6 A 72.4380 5.0454
7 A 87.9424 0.3579
8 A 141.5222 7.7137
9 A 160.2936 6.7802
10 A 192.5297 7.6099
11 A 235.9969 4.8424
12 A 297.4001 1.4208
13 A 322.3562 37.4548
14 A 454.3492 3.6777
15 A 458.1745 3.8859
16 A 617.7856 8.4392
17 A 641.0209 29.7570
18 A 738.8358 21.9472
19 A 832.4747 2.3538
20 A 863.5525 12.9249
21 A 888.7581 8.0883
22 A 919.9599 8.4520
23 A 973.4090 3.1706
24 A 1006.9771 54.3955
25 A 1023.2380 11.6152
26 A 1027.1797 32.2465
27 A 1051.5098 1.6694
28 A 1061.6298 15.9106
29 A 1114.5502 95.4464
30 A 1165.3212 0.9829
31 A 1261.8454 24.2784
32 A 1323.5253 9.7569
33 A 1327.3449 27.5765
34 A 1341.2761 147.5269
35 A 1367.3875 288.0580
36 A 1396.6359 3.5642
37 A 1404.0185 1.6196
38 A 1459.3563 16.7514
39 A 1466.6200 26.4845
40 A 1470.0031 0.8210
41 A 1478.4294 6.0229
42 A 1496.3498 4.2762
43 A 1496.9757 2.3815
44 A 1507.6377 6.8795
45 A 1634.5848 518.7631
46 A 3004.9296 53.1451
47 A 3018.0699 7.2939
48 A 3021.1260 46.6859
49 A 3038.9487 17.1810
50 A 3041.6622 5.0323
51 A 3060.8161 12.4489
52 A 3061.5935 54.6331
53 A 3076.9478 67.6629
54 A 3080.0542 29.9358
55 A 3104.8956 40.5402
56 A 3228.4954 10.6792
57 A 3352.0598 7.1537
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS