WebMO Job Summary

525009: C11H24OBr(-1) TS cis Zaitsev tert-butoxide 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=2-methyl-2-propanol) Geom=Connectivity FREQ
Stoichiometry C11H24BrO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3080.64350117 Hartree
ZPE 0.327665 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3080.297513 Hartree
Enthalpy -3080.296569 Hartree
Free Energy -3080.363606 Hartree
Cv 65.440 cal/mol-K
Entropy 141.093 cal/mol-K
Dipole Moment 3.9216 Debye
Server batch (538062)
CPU time 103707.7 sec

Geometry Sequence Energies

Step Energy  
0 -3080.39576745  
1 -3080.51465359  
2 -3080.57605150  
3 -3080.60940675  
4 -3080.62829771  
5 -3080.63616937  
6 -3080.64026028  
7 -3080.64169618  
8 -3080.64192827  
9 -3080.64264364  
10 -3080.64278889  
11 -3080.64309825  
12 -3080.64194847  
13 -3080.64303839  
14 -3080.64142577  
15 -3080.64138898  
16 -3080.64297035  
17 -3080.64036450  
18 -3080.64010160  
19 -3080.64283413  
20 -3080.64197915  
21 -3080.64327761  
22 -3080.64324267  
23 -3080.64338745  
24 -3080.64175351  
25 -3080.64322017  
26 -3080.64290935  
27 -3080.64193434  
28 -3080.64310694  
29 -3080.64284810  
30 -3080.64334215  
31 -3080.64341618  
32 -3080.64344811  
33 -3080.64328218  
34 -3080.64343858  
35 -3080.64344764  
36 -3080.64257645  
37 -3080.64337092  
38 -3080.64340893  
39 -3080.64164603  
40 -3080.64321043  
41 -3080.64294138  
42 -3080.64339889  
43 -3080.64205733  
44 -3080.64315766  
45 -3080.64290541  
46 -3080.64341053  
47 -3080.64341914  
48 -3080.64343381  
49 -3080.64344913  
50 -3080.64345363  
51 -3080.64345599  
52 -3080.64249522  
53 -3080.64331840  
54 -3080.64282765  
55 -3080.64220890  
56 -3080.64309726  
57 -3080.64339377  
58 -3080.64309768  
59 -3080.64342536  
60 -3080.64342118  
61 -3080.64342797  
62 -3080.64346398  
63 -3080.64346623  
64 -3080.64280128  
65 -3080.64336930  
66 -3080.64319727  
67 -3080.64344680  
68 -3080.64345114  
69 -3080.64347278  
70 -3080.64331365  
71 -3080.64347750  
72 -3080.64348002  
73 -3080.64269044  
74 -3080.64338915  
75 -3080.64327998  
76 -3080.64226683  
77 -3080.64322071  
78 -3080.64335976  
79 -3080.64348364  
80 -3080.64346191  
81 -3080.64346573  
82 -3080.64190592  
83 -3080.64305856  
84 -3080.64332313  
85 -3080.64347685  
86 -3080.64264581  
87 -3080.64338754  
88 -3080.64347290  
89 -3080.64349224  
90 -3080.64349329  
91 -3080.64239596  
92 -3080.64337637  
93 -3080.64335846  
94 -3080.64349533  
95 -3080.64346973  
96 -3080.64349864  
97 -3080.64349961  
98 -3080.64350023  
99 -3080.64350018  
100 -3080.64346396  
101 -3080.64350039  
102 -3080.64256244  
103 -3080.64226913  
104 -3080.64317375  
105 -3080.64344453  
106 -3080.64349733  
107 -3080.64349634  
108 -3080.64350041  
109 -3080.64350057  
110 -3080.64350074  
111 -3080.64350083  
112 -3080.64350089  
113 -3080.64350106  
114 -3080.64350107  
115 -3080.64350117  
116 -3080.64350117  
117 -3080.64350117  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.50109 0.01671456325
b 0.26353 0.00879041460
c 0.18720 0.00624431986

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -588.3943 7518.7750
2 A 43.4332 0.9138
3 A 47.7505 0.4941
4 A 53.2984 1.7944
5 A 57.9736 0.4345
6 A 73.5489 3.1162
7 A 90.5092 5.8559
8 A 101.4793 6.0641
9 A 111.8146 3.4330
10 A 131.5291 3.6205
11 A 163.6556 1.5545
12 A 199.2017 2.9584
13 A 209.8219 7.8231
14 A 223.6617 4.7258
15 A 226.2811 0.1387
16 A 255.6305 2.4785
17 A 257.8571 0.9313
18 A 272.7915 0.3705
19 A 286.7655 0.1597
20 A 341.8231 5.6306
21 A 345.1930 26.8277
22 A 367.7431 5.6915
23 A 404.0195 28.4644
24 A 409.6392 39.3288
25 A 470.4030 12.4525
26 A 476.2773 12.8696
27 A 488.4689 76.6971
28 A 579.1311 128.8472
29 A 728.7470 232.0178
30 A 754.3046 56.7457
31 A 768.6470 2572.4863
32 A 803.0448 18.7900
33 A 869.9085 5.1983
34 A 873.9026 11.1912
35 A 880.5174 109.7176
36 A 889.7319 76.0733
37 A 915.9176 14.1884
38 A 940.1956 0.1724
39 A 957.9079 38.1206
40 A 968.0636 19.5525
41 A 994.1612 8.3781
42 A 1017.7322 216.2341
43 A 1034.7173 15.0125
44 A 1040.5676 8.6556
45 A 1042.7670 67.1840
46 A 1061.9566 38.8802
47 A 1079.4065 7.0629
48 A 1112.9401 6.0154
49 A 1141.8366 129.4700
50 A 1177.7312 32.5551
51 A 1218.1296 22.0757
52 A 1231.9267 40.6482
53 A 1234.0969 41.7970
54 A 1248.3821 19.8321
55 A 1272.2456 46.5412
56 A 1305.6773 193.6788
57 A 1322.0520 30.8248
58 A 1346.4026 48.2738
59 A 1352.1326 14.2270
60 A 1370.2243 27.9411
61 A 1395.0873 5.9513
62 A 1396.4182 6.9741
63 A 1410.7912 13.1564
64 A 1419.0645 2.6751
65 A 1422.9737 5.4808
66 A 1431.4456 0.2063
67 A 1438.6087 19.9240
68 A 1459.7078 19.5507
69 A 1496.3864 2.6798
70 A 1499.4139 9.3288
71 A 1503.9078 0.1652
72 A 1505.0890 1.2581
73 A 1508.5805 0.4266
74 A 1513.2446 3.6516
75 A 1513.8589 3.2000
76 A 1517.8971 1.5026
77 A 1520.0460 4.8553
78 A 1520.7207 10.7429
79 A 1528.5916 2.0864
80 A 1530.7749 1.0282
81 A 1546.4440 3.6768
82 A 1585.1611 422.4589
83 A 2996.7994 29.7884
84 A 3005.4665 21.5843
85 A 3010.5171 76.3087
86 A 3012.6515 65.6975
87 A 3015.0194 80.0739
88 A 3024.1098 76.2243
89 A 3030.8519 14.8965
90 A 3035.2421 47.4689
91 A 3036.2970 34.7912
92 A 3041.5609 57.8907
93 A 3055.4576 81.5034
94 A 3074.0003 16.8186
95 A 3076.0653 17.2394
96 A 3080.3602 44.4318
97 A 3085.4177 247.2092
98 A 3089.0260 21.9645
99 A 3093.1878 130.9461
100 A 3098.4038 85.6406
101 A 3099.0924 138.3436
102 A 3100.8038 68.7418
103 A 3120.6242 17.6607
104 A 3155.9543 10.7842
105 A 3181.3711 37.7703
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89)