WebMO Job Summary

273173: C10H10Cl2 cis-beta-methylstyrene dichlorocarbene TS, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq
Method B3LYP
Stoichiometry C10H10Cl2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1307.52642979 Hartree
ZPE 0.166828 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1307.347453 Hartree
Enthalpy -1307.346509 Hartree
Free Energy -1307.400361 Hartree
Cv 43.944 cal/mol-K
Entropy 113.341 cal/mol-K
Dipole Moment 2.7365 Debye
Server class (274117)
CPU time 38543.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1307.51376291  
1 -1307.52527316  
2 -1307.52569249  
3 -1307.52632467  
4 -1307.52611404  
5 -1307.52605840  
6 -1307.52613503  
7 -1307.52614126  
8 -1307.52640255  
9 -1307.52641605  
10 -1307.52642696  
11 -1307.52642880  
12 -1307.52642909  
13 -1307.52527406  
14 -1307.52616147  
15 -1307.52517960  
16 -1307.52630792  
17 -1307.52639736  
18 -1307.52519897  
19 -1307.52631790  
20 -1307.52640861  
21 -1307.52636997  
22 -1307.52642932  
23 -1307.52642976  
24 -1307.52642979  
25 -1307.52642979  
26 -1307.52642979  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.10370 0.03681546919
b 0.43738 0.01458942640
c 0.39501 0.01317611532

Partial Charges

Atom Symbol Charge
1 C -0.648858  
2 C 0.344194  
3 C -0.578473  
4 H 0.101458  
5 C 1.395679  
6 C -0.321756  
7 C -0.289982  
8 C -0.015852  
9 C -0.311386  
10 C -0.464630  
11 H 0.098506  
12 H 0.087595  
13 H 0.089184  
14 H 0.088754  
15 H 0.092681  
16 H 0.100911  
17 H 0.147295  
18 H 0.141875  
19 H 0.140867  
20 C 0.043101  
21 Cl -0.113787  
22 Cl -0.127377  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -142.3239 34.8022
2 A 24.6908 0.0329
3 A 39.2322 0.2046
4 A 49.0181 0.2730
5 A 112.9124 0.5252
6 A 138.3250 0.8288
7 A 168.4855 0.1507
8 A 226.6013 12.3968
9 A 240.5156 0.6115
10 A 273.3489 7.4686
11 A 304.1612 0.6822
12 A 321.4559 8.6930
13 A 410.8662 2.0258
14 A 419.7862 2.1800
15 A 476.3552 7.3320
16 A 525.9441 8.8086
17 A 627.6950 195.7817
18 A 633.3689 25.3255
19 A 650.7612 233.2073
20 A 680.3081 23.0158
21 A 703.3980 46.0825
22 A 755.6387 19.9538
23 A 810.6149 0.1891
24 A 839.7388 34.1353
25 A 850.9245 3.5423
26 A 935.4682 4.0323
27 A 942.5357 12.2427
28 A 981.1435 0.0761
29 A 995.0897 4.1953
30 A 1001.6518 0.4901
31 A 1017.7563 1.1127
32 A 1048.7894 0.4475
33 A 1057.3480 14.7199
34 A 1093.9887 1.2298
35 A 1114.7460 4.1580
36 A 1185.9860 0.2688
37 A 1207.9893 5.6507
38 A 1214.4770 2.2742
39 A 1282.3897 2.2775
40 A 1343.1579 5.1049
41 A 1366.0565 4.1658
42 A 1406.0268 6.8659
43 A 1456.2536 11.1644
44 A 1476.0012 18.3847
45 A 1488.5033 4.8760
46 A 1500.8913 7.9243
47 A 1529.1446 4.0137
48 A 1600.6623 20.8500
49 A 1619.8642 41.1118
50 A 1636.2118 1.2269
51 A 3018.9729 16.0251
52 A 3086.7596 7.2095
53 A 3116.8350 11.7386
54 A 3140.5526 1.6296
55 A 3161.6020 1.3426
56 A 3164.5104 6.6388
57 A 3168.2836 1.9999
58 A 3177.6174 16.5226
59 A 3188.3883 17.7214
60 A 3219.0144 4.4820
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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