WebMO Job Summary

524417: C11H24OBr(-1) TS trans 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 -3080.64551344 Hartree
ZPE 0.326966 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3080.299999 Hartree
Enthalpy -3080.299055 Hartree
Free Energy -3080.367889 Hartree
Cv 65.771 cal/mol-K
Entropy 144.873 cal/mol-K
Dipole Moment 4.3547 Debye
Server batch (537470)
CPU time 144086.9 sec

Geometry Sequence Energies

Step Energy  
0 -3079.85519320  
1 -3080.17626422  
2 -3080.32840778  
3 -3080.46345628  
4 -3080.55584718  
5 -3080.59407460  
6 -3080.62100393  
7 -3080.62809231  
8 -3080.63299268  
9 -3080.63768684  
10 -3080.63931902  
11 -3080.64118355  
12 -3080.64295415  
13 -3080.64393156  
14 -3080.64423414  
15 -3080.64440708  
16 -3080.64450917  
17 -3080.64461138  
18 -3080.64471727  
19 -3080.64485934  
20 -3080.64500722  
21 -3080.64506153  
22 -3080.64512669  
23 -3080.64515929  
24 -3080.64517167  
25 -3080.64517965  
26 -3080.64518638  
27 -3080.64519311  
28 -3080.64519706  
29 -3080.64519881  
30 -3080.64520009  
31 -3080.64520215  
32 -3080.64520568  
33 -3080.64521227  
34 -3080.64522387  
35 -3080.64523626  
36 -3080.64524850  
37 -3080.64525695  
38 -3080.64526524  
39 -3080.64526974  
40 -3080.64527370  
41 -3080.64527567  
42 -3080.64527413  
43 -3080.64527361  
44 -3080.64526959  
45 -3080.64527040  
46 -3080.64527264  
47 -3080.64527372  
48 -3080.64527467  
49 -3080.64527650  
50 -3080.64528068  
51 -3080.64378286  
52 -3080.64501220  
53 -3080.64508766  
54 -3080.64530693  
55 -3080.64522697  
56 -3080.64536304  
57 -3080.64537984  
58 -3080.64539747  
59 -3080.64541917  
60 -3080.64349435  
61 -3080.64516539  
62 -3080.64533764  
63 -3080.64543612  
64 -3080.64546303  
65 -3080.64546320  
66 -3080.64545737  
67 -3080.64546146  
68 -3080.64546929  
69 -3080.64490975  
70 -3080.64540609  
71 -3080.64538615  
72 -3080.64546835  
73 -3080.64546507  
74 -3080.64546711  
75 -3080.64547834  
76 -3080.64548218  
77 -3080.64548118  
78 -3080.64547927  
79 -3080.64547921  
80 -3080.64548067  
81 -3080.64548278  
82 -3080.64548408  
83 -3080.64548594  
84 -3080.64548805  
85 -3080.64549583  
86 -3080.64455913  
87 -3080.64528167  
88 -3080.64518715  
89 -3080.64387454  
90 -3080.64532865  
91 -3080.64543163  
92 -3080.64466069  
93 -3080.64522737  
94 -3080.64428940  
95 -3080.64528200  
96 -3080.64518112  
97 -3080.64545426  
98 -3080.64549013  
99 -3080.64515080  
100 -3080.64394686  
101 -3080.64525244  
102 -3080.64537923  
103 -3080.64544958  
104 -3080.64547570  
105 -3080.64472740  
106 -3080.64534627  
107 -3080.64507305  
108 -3080.64542779  
109 -3080.64521035  
110 -3080.64536633  
111 -3080.64548473  
112 -3080.64549393  
113 -3080.64538273  
114 -3080.64491998  
115 -3080.64541634  
116 -3080.64531863  
117 -3080.64547903  
118 -3080.64548048  
119 -3080.64488785  
120 -3080.64543829  
121 -3080.64538515  
122 -3080.64546878  
123 -3080.64509806  
124 -3080.64547780  
125 -3080.64548804  
126 -3080.64478272  
127 -3080.64539759  
128 -3080.64543991  
129 -3080.64550201  
130 -3080.64306765  
131 -3080.64489713  
132 -3080.64492651  
133 -3080.64547092  
134 -3080.64528716  
135 -3080.64547699  
136 -3080.64542042  
137 -3080.64548906  
138 -3080.64504325  
139 -3080.64543925  
140 -3080.64534785  
141 -3080.64470681  
142 -3080.64535470  
143 -3080.64538083  
144 -3080.64548498  
145 -3080.64469284  
146 -3080.64542305  
147 -3080.64544328  
148 -3080.64549855  
149 -3080.64550484  
150 -3080.64531850  
151 -3080.64547700  
152 -3080.64534121  
153 -3080.64550210  
154 -3080.64548534  
155 -3080.64550893  
156 -3080.64550589  
157 -3080.64551010  
158 -3080.64551127  
159 -3080.64551134  
160 -3080.64551143  
161 -3080.64551200  
162 -3080.64551258  
163 -3080.64551273  
164 -3080.64551288  
165 -3080.64551309  
166 -3080.64551318  
167 -3080.64551321  
168 -3080.64551334  
169 -3080.64551335  
170 -3080.64551346  
171 -3080.64551340  
172 -3080.64551350  
173 -3080.64551337  
174 -3080.64551347  
175 -3080.64551344  
176 -3080.64551344  
177 -3080.64551344  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.47830 0.01595437067
b 0.27853 0.00929076074
c 0.18817 0.00627667558

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -746.6072 9336.8516
2 A 16.2636 3.5915
3 A 31.8658 0.1236
4 A 47.3213 1.0530
5 A 62.8893 1.3057
6 A 68.2645 10.3101
7 A 74.8745 6.0130
8 A 92.4630 2.1771
9 A 108.5586 2.0556
10 A 124.7550 1.9769
11 A 150.7087 3.0434
12 A 191.0279 8.6509
13 A 231.8957 1.1036
14 A 235.3376 1.4517
15 A 249.1113 1.4086
16 A 257.0845 4.5722
17 A 263.2259 4.3318
18 A 282.6629 1.0021
19 A 289.5222 0.2703
20 A 324.8905 8.0145
21 A 335.1286 6.8067
22 A 348.2593 16.3036
23 A 407.7343 68.5694
24 A 428.6726 3.8295
25 A 450.6553 27.0282
26 A 475.1925 12.5426
27 A 488.4074 62.8859
28 A 505.1261 57.9756
29 A 669.3782 1596.3216
30 A 737.1126 53.9775
31 A 741.6238 8.9826
32 A 798.4951 13.9275
33 A 872.4730 4.8928
34 A 878.2116 2.8038
35 A 883.0016 29.2593
36 A 897.2945 2.8449
37 A 934.2437 8.5518
38 A 945.1236 0.2699
39 A 950.5125 58.4225
40 A 984.8400 55.8568
41 A 1006.5089 50.4494
42 A 1020.7961 56.7555
43 A 1040.5872 1.6909
44 A 1045.4033 3.4625
45 A 1050.1507 14.0729
46 A 1067.5963 3.2083
47 A 1084.8037 67.2902
48 A 1091.0581 40.9193
49 A 1139.9595 27.5540
50 A 1169.8090 18.6404
51 A 1230.6644 46.2052
52 A 1236.1245 41.4759
53 A 1237.5195 19.3060
54 A 1260.3169 26.3888
55 A 1273.3500 15.3398
56 A 1287.3267 82.4039
57 A 1318.9310 0.9616
58 A 1333.6690 1.7469
59 A 1338.9086 0.3727
60 A 1359.3631 51.7080
61 A 1389.8145 59.4799
62 A 1396.7274 8.0208
63 A 1398.5183 8.1918
64 A 1414.3701 18.8654
65 A 1419.2125 4.1273
66 A 1421.2322 3.9307
67 A 1432.9636 0.4157
68 A 1490.5453 22.8474
69 A 1497.9266 0.1386
70 A 1503.7147 1.5479
71 A 1504.3222 2.0302
72 A 1505.2960 0.1428
73 A 1510.8649 2.2331
74 A 1512.9506 10.7276
75 A 1515.1139 0.8695
76 A 1516.5075 5.0291
77 A 1520.5994 5.8603
78 A 1523.3028 13.5177
79 A 1527.1316 8.2118
80 A 1530.7321 8.2554
81 A 1537.0940 10.8123
82 A 1552.0024 74.4311
83 A 2996.0536 24.7825
84 A 3009.3816 64.8469
85 A 3010.9913 14.3061
86 A 3013.4813 80.6121
87 A 3018.9778 64.5132
88 A 3023.4147 29.8228
89 A 3024.9603 77.9768
90 A 3036.0933 32.3421
91 A 3037.7757 103.9705
92 A 3042.3069 0.8973
93 A 3044.0442 21.2785
94 A 3066.2064 127.3698
95 A 3073.3697 23.7251
96 A 3076.2324 23.0081
97 A 3085.5962 236.4785
98 A 3090.0094 21.1743
99 A 3093.6329 126.1589
100 A 3096.8201 112.6646
101 A 3099.4548 97.9354
102 A 3102.5096 68.1104
103 A 3114.1376 15.9727
104 A 3146.8731 17.7184
105 A 3171.0441 35.9546
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN