WebMO Job Summary

409583: C10H11Br Wittig prod E isomer conf 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C10H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2961.93247454 Hartree
ZPE 0.178454 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2961.742702 Hartree
Enthalpy -2961.741758 Hartree
Free Energy -2961.792792 Hartree
Cv 41.420 cal/mol-K
Entropy 107.411 cal/mol-K
Dipole Moment 2.4367 Debye
Server class (411152)
CPU time 23411 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2961.92928064  
1 -2961.93025714  
2 -2961.93032138  
3 -2961.92050986  
4 -2961.93055272  
5 -2961.93093662  
6 -2961.93111533  
7 -2961.93133114  
8 -2961.93148625  
9 -2961.93162477  
10 -2961.93178538  
11 -2961.93196404  
12 -2961.93215271  
13 -2961.93240948  
14 -2961.93245687  
15 -2961.93246695  
16 -2961.93246969  
17 -2961.93247090  
18 -2961.93247286  
19 -2961.93247373  
20 -2961.93247447  
21 -2961.93247454  
22 -2961.93247454  
23 -2961.93247454  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.41820 0.04730605998
b 0.37880 0.01263540793
c 0.30754 0.01025843018

Partial Charges

Atom Symbol Charge
1 C -0.701283  
2 C 0.313431  
3 C 1.388241  
4 C -0.827809  
5 C 0.566569  
6 C -0.465432  
7 C -0.105190  
8 C -0.517274  
9 H 0.082766  
10 H 0.089149  
11 H 0.113264  
12 Br -0.071150  
13 H 0.118792  
14 C -0.218295  
15 C -0.599105  
16 H 0.132257  
17 H 0.128717  
18 H 0.104688  
19 H 0.087265  
20 H 0.110617  
21 H 0.138235  
22 H 0.131548  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 39.7915 0.0853
2 A 95.4535 0.4274
3 A 104.8507 0.9077
4 A 111.7814 0.8219
5 A 145.9558 0.1612
6 A 174.5885 0.0912
7 A 227.3123 0.2012
8 A 286.2548 1.1224
9 A 291.7112 1.1051
10 A 325.8095 0.9249
11 A 377.9712 0.3729
12 A 396.2418 0.5208
13 A 456.5374 3.1933
14 A 511.6886 1.9186
15 A 597.1899 1.2392
16 A 610.9860 3.6157
17 A 679.1429 15.8496
18 A 706.2503 20.1984
19 A 770.7608 24.0999
20 A 793.8854 34.8729
21 A 868.1979 10.6222
22 A 910.7255 5.5855
23 A 917.1686 3.6338
24 A 927.9388 9.1257
25 A 985.1894 0.1920
26 A 1009.5319 11.9469
27 A 1015.3470 5.2860
28 A 1058.2782 7.7252
29 A 1063.9567 1.5225
30 A 1075.4040 13.1945
31 A 1095.4491 15.4866
32 A 1122.5461 1.4438
33 A 1144.0443 2.4263
34 A 1198.2553 0.1471
35 A 1279.3317 16.9295
36 A 1294.5514 1.5196
37 A 1337.5469 0.5494
38 A 1375.8856 0.2521
39 A 1409.9184 1.5604
40 A 1421.7690 1.3265
41 A 1449.2676 18.3557
42 A 1481.4154 1.5403
43 A 1485.1283 7.2714
44 A 1491.0055 13.0357
45 A 1498.3567 9.3547
46 A 1508.4098 25.0168
47 A 1592.9628 45.3160
48 A 1626.2556 37.4557
49 A 1699.3253 4.6239
50 A 3012.9142 38.6074
51 A 3023.7717 18.7227
52 A 3046.6276 16.2583
53 A 3066.2094 14.9918
54 A 3108.0604 5.8393
55 A 3126.3207 15.9436
56 A 3135.2686 34.2455
57 A 3169.1281 7.4890
58 A 3191.3825 9.5014
59 A 3201.7042 0.6082
60 A 3203.4157 2.0357
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER