WebMO Job Summary

524305: C8H18OBr(-1) TS non-Zaitsev methoxide 2-bromohelptane, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,Solvent=Methanol) Geom=Connectivity FREQ
Stoichiometry C8H18BrO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2962.69845662 Hartree
ZPE 0.242938 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2962.440959 Hartree
Enthalpy -2962.440015 Hartree
Free Energy -2962.499877 Hartree
Cv 48.670 cal/mol-K
Entropy 125.991 cal/mol-K
Dipole Moment 9.4752 Debye
Server batch (537358)
CPU time 13768.7 sec

Geometry Sequence Energies

Step Energy  
0 -2962.69765207  
1 -2962.69837079  
2 -2962.69843081  
3 -2962.69844898  
4 -2962.69833097  
5 -2962.69719201  
6 -2962.69825496  
7 -2962.69837279  
8 -2962.69845475  
9 -2962.69742665  
10 -2962.69827947  
11 -2962.69797659  
12 -2962.69840370  
13 -2962.69845290  
14 -2962.69845608  
15 -2962.69845447  
16 -2962.69845661  
17 -2962.69845662  
18 -2962.69845662  
19 -2962.69845662  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.61784 0.02060892406
b 0.43536 0.01452204645
c 0.26765 0.00892784301

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -625.3779 5665.9666
2 A 32.6446 1.9102
3 A 48.7125 0.1681
4 A 62.1550 1.5580
5 A 75.8442 2.5797
6 A 79.6370 20.5355
7 A 98.3177 9.7050
8 A 124.3614 0.8471
9 A 145.2438 1.1045
10 A 148.2742 14.4167
11 A 159.8319 5.6810
12 A 180.6030 1.4985
13 A 215.9351 4.1074
14 A 249.8717 0.0367
15 A 277.8600 1.3896
16 A 324.1516 0.6265
17 A 427.2493 2.9027
18 A 446.0183 9.3402
19 A 498.8115 4.2832
20 A 599.0444 21.1100
21 A 738.1023 13.9997
22 A 760.9779 6.9955
23 A 830.4392 1652.0291
24 A 840.6442 221.9683
25 A 895.1433 10.0763
26 A 938.9504 5.6010
27 A 961.4391 36.8625
28 A 985.1519 24.2662
29 A 1018.8744 7.3858
30 A 1036.6770 65.0699
31 A 1064.3507 3.0294
32 A 1073.0508 3.3737
33 A 1099.1012 23.7374
34 A 1142.9990 49.3889
35 A 1170.2040 138.4076
36 A 1196.3942 8.7716
37 A 1197.8827 8.5357
38 A 1204.7617 6.9171
39 A 1244.6072 3.1598
40 A 1249.9884 367.4954
41 A 1276.6367 1.8905
42 A 1307.6342 40.5710
43 A 1336.7869 47.1547
44 A 1338.1989 27.7852
45 A 1343.2470 2.8233
46 A 1389.3406 33.3281
47 A 1419.9937 13.4262
48 A 1428.9979 84.2848
49 A 1433.3417 2.9322
50 A 1446.8978 8.3175
51 A 1491.5537 5.8738
52 A 1498.7879 26.2869
53 A 1502.9557 0.3402
54 A 1513.0524 5.8603
55 A 1514.5694 14.4551
56 A 1519.7280 6.4042
57 A 1520.6615 36.3928
58 A 1527.1333 1.3806
59 A 1537.1466 5.0930
60 A 1550.8216 45.7336
61 A 1591.0778 74.6960
62 A 2767.8168 313.7921
63 A 2794.5452 402.4402
64 A 2831.4466 358.4248
65 A 2995.7174 3.0531
66 A 3010.0236 23.1912
67 A 3018.9733 5.1618
68 A 3024.0384 120.4384
69 A 3035.3154 15.3314
70 A 3037.5639 48.2079
71 A 3056.8322 66.4724
72 A 3061.6861 10.9492
73 A 3068.5134 46.5629
74 A 3084.1366 79.2487
75 A 3100.3241 108.1815
76 A 3105.0524 68.5519
77 A 3130.2652 41.6292
78 A 3182.5300 27.8783
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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