WebMO Job Summary

522447: C8H18OBr(-1) TS cis 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,tight) SCRF=(PCM,Solvent=Methanol) Geom=Connectivity FREQ int=grid=ultrafine
Stoichiometry C8H18BrO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2962.69826853 Hartree
ZPE 0.243356 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2962.440285 Hartree
Enthalpy -2962.439341 Hartree
Free Energy -2962.498996 Hartree
Cv 48.779 cal/mol-K
Entropy 125.555 cal/mol-K
Dipole Moment 4.6478 Debye
Server batch (535498)
CPU time 58367.9 sec

Geometry Sequence Energies

Step Energy  
0 -2962.64543972  
1 -2962.66433592  
2 -2962.67604083  
3 -2962.68407729  
4 -2962.68905158  
5 -2962.69174515  
6 -2962.69328014  
7 -2962.69404357  
8 -2962.69452936  
9 -2962.69454214  
10 -2962.69408125  
11 -2962.69350362  
12 -2962.69497400  
13 -2962.69495037  
14 -2962.69485698  
15 -2962.69507682  
16 -2962.69422970  
17 -2962.69371885  
18 -2962.69470787  
19 -2962.69507472  
20 -2962.69511121  
21 -2962.69502426  
22 -2962.69478871  
23 -2962.69453501  
24 -2962.69512606  
25 -2962.69518633  
26 -2962.69478323  
27 -2962.69450657  
28 -2962.69502322  
29 -2962.69474163  
30 -2962.69502530  
31 -2962.69505885  
32 -2962.69506636  
33 -2962.69518277  
34 -2962.69562726  
35 -2962.69578393  
36 -2962.69608840  
37 -2962.69652627  
38 -2962.69683168  
39 -2962.69710863  
40 -2962.69572740  
41 -2962.69642399  
42 -2962.69717209  
43 -2962.69757572  
44 -2962.69780185  
45 -2962.69775150  
46 -2962.69775796  
47 -2962.69781735  
48 -2962.69809755  
49 -2962.69814929  
50 -2962.69812357  
51 -2962.69813102  
52 -2962.69799648  
53 -2962.69806485  
54 -2962.69806849  
55 -2962.69807469  
56 -2962.69817132  
57 -2962.69681798  
58 -2962.69673851  
59 -2962.69795797  
60 -2962.69811408  
61 -2962.69766717  
62 -2962.69817205  
63 -2962.69822020  
64 -2962.69824343  
65 -2962.69782735  
66 -2962.69819856  
67 -2962.69820922  
68 -2962.69817585  
69 -2962.69823959  
70 -2962.69823197  
71 -2962.69825642  
72 -2962.69825436  
73 -2962.69825673  
74 -2962.69825760  
75 -2962.69826139  
76 -2962.69826078  
77 -2962.69825776  
78 -2962.69826409  
79 -2962.69826727  
80 -2962.69818348  
81 -2962.69824763  
82 -2962.69822736  
83 -2962.69825624  
84 -2962.69826732  
85 -2962.69798438  
86 -2962.69814771  
87 -2962.69797192  
88 -2962.69818838  
89 -2962.69824146  
90 -2962.69827044  
91 -2962.69823565  
92 -2962.69826831  
93 -2962.69818805  
94 -2962.69825661  
95 -2962.69824727  
96 -2962.69827024  
97 -2962.69826804  
98 -2962.69803786  
99 -2962.69816879  
100 -2962.69811843  
101 -2962.69816892  
102 -2962.69814089  
103 -2962.69826024  
104 -2962.69826656  
105 -2962.69826638  
106 -2962.69826865  
107 -2962.69826836  
108 -2962.69826850  
109 -2962.69826852  
110 -2962.69826853  
111 -2962.69826853  
112 -2962.69826853  
113 -2962.69826853  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.77425 0.02582620007
b 0.40251 0.01342628840
c 0.28483 0.00950090612

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -499.9692 4634.6861
2 A 32.3626 1.0430
3 A 57.3528 4.6438
4 A 60.0054 7.3921
5 A 69.1403 0.4535
6 A 94.9358 6.8150
7 A 110.0311 10.8258
8 A 123.7929 13.1041
9 A 140.2480 5.9918
10 A 156.5023 2.4739
11 A 189.1537 9.6040
12 A 199.7169 11.3448
13 A 208.9448 9.3242
14 A 244.4246 3.7220
15 A 252.0029 0.4139
16 A 266.3978 3.1484
17 A 371.0662 7.6468
18 A 402.2725 4.1777
19 A 481.8105 9.7484
20 A 585.1708 7.1864
21 A 746.5856 17.3151
22 A 793.1052 77.7122
23 A 859.3315 483.8517
24 A 882.1015 179.0924
25 A 914.6799 540.8682
26 A 923.3235 313.2732
27 A 958.8317 18.6377
28 A 982.7751 343.7472
29 A 1016.1249 751.3713
30 A 1034.8116 69.1929
31 A 1063.1525 21.3105
32 A 1078.4264 17.2988
33 A 1115.6819 46.0223
34 A 1138.6070 60.8073
35 A 1177.7903 15.2201
36 A 1190.1442 227.1465
37 A 1201.1710 23.4205
38 A 1209.6766 12.3141
39 A 1241.9860 110.1643
40 A 1256.8023 223.6419
41 A 1294.0654 324.4235
42 A 1322.6424 2.0234
43 A 1338.5773 1.6209
44 A 1362.2927 24.9384
45 A 1399.4477 22.1622
46 A 1407.2793 78.0963
47 A 1417.5288 8.8428
48 A 1432.1332 0.2626
49 A 1439.3276 37.0475
50 A 1462.4716 32.3464
51 A 1501.3679 20.7593
52 A 1504.8204 2.5071
53 A 1506.2019 1.3518
54 A 1511.3061 2.4352
55 A 1517.2173 5.6679
56 A 1519.4005 3.8504
57 A 1520.4027 50.0170
58 A 1525.8764 1.3752
59 A 1537.9028 0.8903
60 A 1550.7945 57.3740
61 A 1597.9816 400.0220
62 A 2760.0911 304.8715
63 A 2780.4708 397.4744
64 A 2815.3876 421.9739
65 A 3002.4721 20.5520
66 A 3008.8844 25.1443
67 A 3019.0355 87.1920
68 A 3033.7825 5.1479
69 A 3036.2420 41.3618
70 A 3038.5149 46.0263
71 A 3043.2211 1.2956
72 A 3058.6755 58.4987
73 A 3067.3406 144.8420
74 A 3098.9217 106.5537
75 A 3103.0981 71.2270
76 A 3119.4495 17.5020
77 A 3151.0241 19.4165
78 A 3184.6363 34.2689
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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