WebMO Job Summary

273170: C10H10Cl2 trans-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 -1307.53082064 Hartree
ZPE 0.166287 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1307.352217 Hartree
Enthalpy -1307.351273 Hartree
Free Energy -1307.405397 Hartree
Cv 44.261 cal/mol-K
Entropy 113.915 cal/mol-K
Dipole Moment 2.5163 Debye
Server class (274114)
CPU time 37391.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1307.49599944  
1 -1307.51629393  
2 -1307.52684847  
3 -1307.52993212  
4 -1307.52862598  
5 -1307.52849649  
6 -1307.52835511  
7 -1307.52652613  
8 -1307.52569238  
9 -1307.52432351  
10 -1307.52758438  
11 -1307.52857868  
12 -1307.52997179  
13 -1307.53058170  
14 -1307.53077730  
15 -1307.52987018  
16 -1307.53069068  
17 -1307.53070145  
18 -1307.53084099  
19 -1307.53036266  
20 -1307.53076985  
21 -1307.53082317  
22 -1307.53082071  
23 -1307.53082064  
24 -1307.53082064  
25 -1307.53082064  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.03868 0.03464663544
b 0.44139 0.01472318560
c 0.40411 0.01347965865

Partial Charges

Atom Symbol Charge
1 C -0.675524  
2 C 0.090209  
3 C 0.524781  
4 C -0.632636  
5 H 0.152627  
6 H 0.137819  
7 H 0.125231  
8 H 0.085627  
9 Cl -0.072782  
10 Cl -0.195342  
11 H 0.083281  
12 C 1.320149  
13 C -0.405682  
14 C -0.251050  
15 C -0.034499  
16 C -0.383190  
17 C -0.305391  
18 H 0.083751  
19 H 0.087588  
20 H 0.088488  
21 H 0.087900  
22 H 0.088644  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -146.1352 33.3531
2 A 25.1848 0.0650
3 A 35.5845 0.0993
4 A 62.0792 0.1251
5 A 119.1214 0.9843
6 A 142.6225 1.5680
7 A 153.1972 0.3698
8 A 175.0184 0.3722
9 A 228.3904 8.7636
10 A 290.7362 8.0509
11 A 316.0484 1.7468
12 A 320.5710 9.0466
13 A 365.3564 2.2972
14 A 411.4732 0.0556
15 A 421.4675 2.7289
16 A 505.0094 2.0367
17 A 619.3867 156.2142
18 A 630.2640 131.8647
19 A 634.6970 0.1469
20 A 671.5594 171.6022
21 A 697.6634 43.2434
22 A 760.9536 33.5070
23 A 840.1207 0.3657
24 A 842.8567 0.9696
25 A 862.9215 3.4047
26 A 930.4105 1.0990
27 A 954.7173 13.3358
28 A 978.2162 0.0133
29 A 995.7578 7.0996
30 A 1005.4873 19.9832
31 A 1018.3328 2.7448
32 A 1049.0585 0.7340
33 A 1057.8312 23.4817
34 A 1099.3653 3.2406
35 A 1127.1896 1.8918
36 A 1185.3711 0.1230
37 A 1206.4341 2.6097
38 A 1236.0762 3.6939
39 A 1313.2195 9.5016
40 A 1326.0950 4.2912
41 A 1356.1581 1.6625
42 A 1371.9826 2.8118
43 A 1412.2197 3.9626
44 A 1476.9003 13.4678
45 A 1482.4200 11.5183
46 A 1495.1238 5.9970
47 A 1528.8788 4.2480
48 A 1606.8515 9.6626
49 A 1630.8246 27.8973
50 A 1640.8835 21.8772
51 A 3018.1794 26.3261
52 A 3076.5129 10.8290
53 A 3107.7223 11.2595
54 A 3129.4951 5.2360
55 A 3159.6983 6.7934
56 A 3160.3900 6.4031
57 A 3167.0105 0.8599
58 A 3176.0595 12.3192
59 A 3185.9011 19.1626
60 A 3192.2956 9.8621
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Change starts when someone sees the next step. -- William Drayton