WebMO Job Summary

317263: C11H14O2Br SN2 TS, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry C11H14BrO2(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3149.80945623 Hartree
ZPE 0.225452 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3149.568673 Hartree
Enthalpy -3149.567729 Hartree
Free Energy -3149.630255 Hartree
Cv 54.441 cal/mol-K
Entropy 131.597 cal/mol-K
Dipole Moment 5.0607 Debye
Server batch (325026)
CPU time 11473.8 sec

Geometry Sequence Energies

Step Energy  
0 -3149.71749864  
1 -3149.76216978  
2 -3149.79028475  
3 -3149.79850967  
4 -3149.80145967  
5 -3149.80241806  
6 -3149.80312422  
7 -3149.80356285  
8 -3149.80363164  
9 -3149.80391374  
10 -3149.80431150  
11 -3149.80616594  
12 -3149.80948825  
13 -3149.80825067  
14 -3149.80684422  
15 -3149.80649560  
16 -3149.80835837  
17 -3149.80868980  
18 -3149.80893881  
19 -3149.80923466  
20 -3149.80948024  
21 -3149.80942201  
22 -3149.80943130  
23 -3149.80943934  
24 -3149.80943977  
25 -3149.80944381  
26 -3149.80944555  
27 -3149.80938714  
28 -3149.80945010  
29 -3149.80945189  
30 -3149.80945335  
31 -3149.80945498  
32 -3149.80945526  
33 -3149.80945562  
34 -3149.80945590  
35 -3149.80945607  
36 -3149.80945617  
37 -3149.80945623  
38 -3149.80945623  
39 -3149.80945623  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.06331 0.03546820381
b 0.15470 0.00516023655
c 0.13741 0.00458350423

Partial Charges

Atom Symbol Charge
1 C -0.533241  
2 C 0.375217  
3 C 0.066986  
4 C -0.184229  
5 C -0.205887  
6 C 0.433326  
7 O -0.621678  
8 C -0.235083  
9 C -0.168442  
10 H 0.129657  
11 H 0.122730  
12 H 0.089369  
13 H 0.090632  
14 O -0.518376  
15 H 0.147427  
16 H 0.148165  
17 H 0.147897  
18 C -0.134840  
19 C -0.228875  
20 C -0.453914  
21 H 0.169682  
22 H 0.109659  
23 H 0.140686  
24 H 0.152239  
25 H 0.161303  
26 H 0.208329  
27 H 0.198579  
28 Br -0.607318  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -381.3513 1342.1196
2 A 20.5865 0.3395
3 A 30.6776 0.2563
4 A 35.9941 0.6032
5 A 65.8538 0.1586
6 A 88.3780 1.8030
7 A 106.9468 2.1985
8 A 129.1938 4.1934
9 A 144.4308 0.1820
10 A 158.3346 7.3115
11 A 208.9365 9.4547
12 A 230.7902 2.0622
13 A 237.9093 1.9773
14 A 272.5250 1.0217
15 A 312.6435 19.4236
16 A 376.1045 5.5300
17 A 412.9928 6.5551
18 A 428.9981 0.3203
19 A 451.6777 20.0119
20 A 507.9798 2.2172
21 A 518.1135 16.2565
22 A 575.9654 74.3414
23 A 601.7094 7.6511
24 A 645.2715 0.4011
25 A 706.6837 22.1751
26 A 741.7027 0.2925
27 A 789.1806 55.7890
28 A 816.9427 1.8723
29 A 850.0039 6.0327
30 A 853.3206 46.7299
31 A 886.7328 2.4330
32 A 939.6194 10.5499
33 A 945.2482 3.3919
34 A 948.0731 0.1161
35 A 955.2327 76.3420
36 A 988.5421 1.1894
37 A 1001.8718 69.0234
38 A 1020.2333 63.8890
39 A 1046.3200 2.4806
40 A 1073.0283 20.2193
41 A 1089.3410 16.5497
42 A 1111.6686 113.0304
43 A 1139.1572 9.2752
44 A 1182.9280 1.0134
45 A 1198.7544 171.9549
46 A 1306.5577 3.7671
47 A 1307.7935 122.6516
48 A 1320.8345 227.8772
49 A 1343.4284 78.4394
50 A 1385.3881 2.0260
51 A 1397.4674 11.5642
52 A 1418.2247 614.2393
53 A 1424.2073 9.7667
54 A 1478.9394 1.9647
55 A 1495.5250 57.0000
56 A 1500.0112 12.4417
57 A 1503.8402 10.5691
58 A 1512.1422 4.5900
59 A 1525.2917 1.2166
60 A 1545.3815 1.2521
61 A 1557.6051 83.0669
62 A 1569.5022 260.6274
63 A 1646.8021 919.4962
64 A 1725.7626 199.4439
65 A 3040.2227 49.7206
66 A 3044.4377 11.2235
67 A 3066.4376 12.3147
68 A 3098.2597 28.0288
69 A 3103.6109 22.1474
70 A 3112.1658 36.4790
71 A 3130.8613 22.2593
72 A 3150.3836 36.8246
73 A 3164.9413 21.8525
74 A 3189.6417 14.7631
75 A 3190.2154 38.3927
76 A 3206.4987 14.5249
77 A 3266.8453 11.8189
78 A 3386.3031 0.0328
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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