WebMO Job Summary

523063: C8H18OCl(-1) E2 zaitsev, 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=1-propanol) Geom=Connectivity FREQ
Stoichiometry C8H18ClO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -851.193653192 Hartree
ZPE 0.243666 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -850.935557 Hartree
Enthalpy -850.934613 Hartree
Free Energy -850.992573 Hartree
Cv 49.570 cal/mol-K
Entropy 121.988 cal/mol-K
Dipole Moment 2.8075 Debye
Server batch (536116)
CPU time 17962.3 sec

Geometry Sequence Energies

Step Energy  
0 -851.192990397  
1 -851.193416027  
2 -851.193578302  
3 -851.193606237  
4 -851.193638496  
5 -851.193410035  
6 -851.193642370  
7 -851.192595532  
8 -851.191922971  
9 -851.193101356  
10 -851.193560583  
11 -851.193446501  
12 -851.193645282  
13 -851.192785678  
14 -851.193571595  
15 -851.193643015  
16 -851.193650894  
17 -851.193646474  
18 -851.193652770  
19 -851.193517204  
20 -851.192781220  
21 -851.193504719  
22 -851.193556308  
23 -851.193640192  
24 -851.193641588  
25 -851.193652758  
26 -851.193653108  
27 -851.193653179  
28 -851.193653192  
29 -851.193653192  
30 -851.193653192  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.94207 0.06478048224
b 0.37121 0.01238223278
c 0.35742 0.01192224789

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -378.4120 2963.0276
2 A 31.6676 2.8737
3 A 41.8810 0.9177
4 A 53.9995 5.7782
5 A 86.3424 11.2732
6 A 95.4714 21.3134
7 A 137.6329 5.8732
8 A 151.2257 8.2914
9 A 173.1897 2.5459
10 A 219.9950 4.7775
11 A 226.9241 11.6520
12 A 232.9464 1.8151
13 A 245.3847 18.3471
14 A 271.4045 7.7704
15 A 281.9668 36.2129
16 A 296.7485 5.1366
17 A 308.1701 6.0582
18 A 400.9480 1.9966
19 A 469.4834 53.8298
20 A 500.8862 6.7682
21 A 519.3937 10.9432
22 A 757.6982 3.6540
23 A 770.1424 139.3927
24 A 857.5128 118.9298
25 A 873.4939 27.8877
26 A 895.9509 22.2317
27 A 940.8326 26.2525
28 A 945.1768 34.6959
29 A 1019.1288 764.2513
30 A 1022.2498 133.7252
31 A 1027.0703 52.1946
32 A 1057.2892 828.6800
33 A 1081.0543 28.3157
34 A 1105.1657 80.3229
35 A 1121.0737 192.7442
36 A 1134.2594 284.5714
37 A 1198.1220 2.2464
38 A 1241.2959 209.7275
39 A 1268.8840 598.2373
40 A 1278.1966 36.7891
41 A 1319.9816 22.7665
42 A 1330.5907 2.8703
43 A 1354.3072 37.3439
44 A 1402.0301 371.6277
45 A 1420.2471 23.7683
46 A 1423.4054 4.1666
47 A 1428.2540 57.5774
48 A 1429.9158 8.7000
49 A 1471.9498 6.1187
50 A 1494.0357 56.6674
51 A 1495.2653 84.4965
52 A 1504.4161 1.6981
53 A 1509.7245 44.7393
54 A 1516.4427 6.6432
55 A 1518.1954 5.8054
56 A 1519.1590 21.7573
57 A 1522.8239 3.8689
58 A 1530.9288 48.7626
59 A 1535.1188 9.9725
60 A 1557.8878 107.7811
61 A 1640.4435 1616.4935
62 A 2736.9397 267.6619
63 A 2762.6733 399.2626
64 A 3008.0624 84.8802
65 A 3027.7197 51.0646
66 A 3032.6393 11.1025
67 A 3034.5411 55.0964
68 A 3037.3269 14.1041
69 A 3039.1973 74.3438
70 A 3066.9504 23.4213
71 A 3085.7275 112.4999
72 A 3091.5218 80.5137
73 A 3094.5360 45.6264
74 A 3106.5393 62.4888
75 A 3119.5180 18.0271
76 A 3126.8721 23.1509
77 A 3154.2701 33.0053
78 A 3166.4993 25.6674
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS)