WebMO Job Summary
525021: C11H24OBr(-1) TS non-Zaitsev tert-butoxide 2-bromohelptane, Transition State Optimization & - Gaussian
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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
C
11
H
24
BrO(1-)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3080.64496546 Hartree
ZPE
0.327277 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3080.299342 Hartree
Enthalpy
-3080.298398 Hartree
Free Energy
-3080.366357 Hartree
C
v
65.330 cal/mol-K
Entropy
143.032 cal/mol-K
Dipole Moment
6.6247 Debye
Server
batch (538073)
CPU time
78942.9 sec
Geometry Sequence Energies
Step
Energy
0
-3080.62956096
1
-3080.63800452
2
-3080.64126846
3
-3080.64317923
4
-3080.64388018
5
-3080.64436482
6
-3080.64452622
7
-3080.64478849
8
-3080.64480682
9
-3080.64473168
10
-3080.64486410
11
-3080.64456721
12
-3080.64492541
13
-3080.64494853
14
-3080.64434357
15
-3080.64482447
16
-3080.64416344
17
-3080.64466071
18
-3080.64490120
19
-3080.64490693
20
-3080.64495495
21
-3080.64449156
22
-3080.64491949
23
-3080.64442919
24
-3080.64484156
25
-3080.64429213
26
-3080.64465995
27
-3080.64446255
28
-3080.64467639
29
-3080.64456857
30
-3080.64489203
31
-3080.64494732
32
-3080.64427698
33
-3080.64477727
34
-3080.64443096
35
-3080.64485850
36
-3080.64489209
37
-3080.64495572
38
-3080.64413199
39
-3080.64481337
40
-3080.64487183
41
-3080.64496132
42
-3080.64484300
43
-3080.64495537
44
-3080.64432001
45
-3080.64488496
46
-3080.64449404
47
-3080.64489840
48
-3080.64452364
49
-3080.64488198
50
-3080.64460980
51
-3080.64487515
52
-3080.64492418
53
-3080.64381525
54
-3080.64467341
55
-3080.64484337
56
-3080.64464820
57
-3080.64484477
58
-3080.64493570
59
-3080.64429562
60
-3080.64481412
61
-3080.64481674
62
-3080.64494233
63
-3080.64422460
64
-3080.64474376
65
-3080.64416545
66
-3080.64485002
67
-3080.64466509
68
-3080.64492747
69
-3080.64485986
70
-3080.64480516
71
-3080.64495816
72
-3080.64490465
73
-3080.64496496
74
-3080.64496477
75
-3080.64496427
76
-3080.64434659
77
-3080.64489015
78
-3080.64488270
79
-3080.64496343
80
-3080.64496380
81
-3080.64496562
82
-3080.64496542
83
-3080.64496541
84
-3080.64496502
85
-3080.64496495
86
-3080.64496527
87
-3080.64495211
88
-3080.64496525
89
-3080.64496498
90
-3080.64496557
91
-3080.64496546
92
-3080.64496546
93
-3080.64496546
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.42110
0.01404638405
b
0.25274
0.00843049894
c
0.16719
0.00557685811
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-785.0946
9865.9212
2
A
28.8003
2.1329
3
A
45.8453
0.7592
4
A
48.4912
0.3667
5
A
53.2484
0.7176
6
A
68.8867
0.9462
7
A
83.8307
2.9174
8
A
95.2904
9.5139
9
A
120.8443
2.3467
10
A
127.8779
0.9069
11
A
141.9083
1.8724
12
A
147.4962
0.8619
13
A
187.2345
2.0981
14
A
228.9006
0.2543
15
A
249.7180
0.0417
16
A
275.5894
3.1130
17
A
276.2413
0.3729
18
A
281.4973
0.4732
19
A
321.3962
6.5951
20
A
336.5871
4.3573
21
A
342.3956
28.9867
22
A
410.4192
44.9349
23
A
427.3256
3.8258
24
A
439.9966
9.5052
25
A
469.4728
130.3836
26
A
477.8719
14.8717
27
A
495.0982
10.5801
28
A
615.1820
287.5179
29
A
706.8458
1278.1275
30
A
737.2626
70.7811
31
A
739.8237
10.7750
32
A
765.0122
6.4031
33
A
842.2326
27.0778
34
A
871.9838
4.6794
35
A
879.1346
1.4186
36
A
893.7163
3.5789
37
A
938.0263
7.2463
38
A
944.4184
0.0401
39
A
953.3848
7.9449
40
A
964.3997
11.2370
41
A
1004.3406
56.3071
42
A
1019.1743
3.4154
43
A
1041.4838
2.1068
44
A
1043.4283
9.9074
45
A
1045.0982
23.4178
46
A
1064.5655
2.8681
47
A
1072.9103
4.2564
48
A
1099.7235
14.8425
49
A
1143.5522
37.5534
50
A
1196.7891
1.6534
51
A
1220.0454
76.3588
52
A
1235.5093
44.7709
53
A
1237.4816
47.3426
54
A
1246.8012
12.2691
55
A
1277.1190
1.5458
56
A
1285.1706
78.7367
57
A
1310.6591
25.6681
58
A
1336.5682
26.9166
59
A
1341.1358
23.6093
60
A
1343.6549
19.8931
61
A
1386.2393
19.4025
62
A
1396.2187
4.9519
63
A
1398.1952
12.1975
64
A
1413.5454
12.8228
65
A
1419.5984
6.8993
66
A
1423.0918
6.2431
67
A
1433.6488
1.2335
68
A
1448.8253
17.9732
69
A
1493.8324
2.9981
70
A
1497.8299
0.0599
71
A
1502.9012
0.5158
72
A
1504.6735
0.2382
73
A
1506.9246
0.1640
74
A
1513.7754
3.9286
75
A
1514.4260
2.9997
76
A
1517.0268
10.5463
77
A
1517.5329
2.4707
78
A
1520.5937
6.0636
79
A
1527.8151
0.7383
80
A
1531.2943
3.3676
81
A
1537.9397
4.4792
82
A
1577.1895
123.5964
83
A
3006.2211
1.0618
84
A
3010.1228
18.0915
85
A
3011.8563
64.3140
86
A
3013.1267
69.5241
87
A
3017.2930
11.6161
88
A
3023.5183
106.8234
89
A
3024.1323
89.1156
90
A
3035.0742
13.5470
91
A
3037.2081
48.7050
92
A
3056.8659
62.5118
93
A
3064.4560
7.9247
94
A
3069.4368
48.3930
95
A
3075.8627
15.1595
96
A
3076.2954
15.8581
97
A
3085.4802
268.5888
98
A
3085.9585
60.1175
99
A
3091.3971
3.9813
100
A
3094.8233
125.8851
101
A
3096.8524
116.7766
102
A
3100.2497
106.3665
103
A
3104.3131
67.4228
104
A
3129.4841
38.7157
105
A
3166.1636
36.5237
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ