WebMO Job Summary

273128: C10H10Cl2 cis-beta-methylstyrene dichlorocarbene product, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C10H10Cl2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1307.61339287 Hartree
ZPE 0.171071 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1307.431034 Hartree
Enthalpy -1307.430089 Hartree
Free Energy -1307.480553 Hartree
Cv 42.631 cal/mol-K
Entropy 106.209 cal/mol-K
Dipole Moment 2.4290 Debye
Server class (274072)
CPU time 27774.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1306.12563911  
1 -1306.60767839  
2 -1307.17939735  
3 -1307.50102974  
4 -1307.57094525  
5 -1307.60192243  
6 -1307.61080217  
7 -1307.61304159  
8 -1307.61332415  
9 -1307.61335609  
10 -1307.61336718  
11 -1307.61337137  
12 -1307.61337427  
13 -1307.61337745  
14 -1307.61337905  
15 -1307.61338144  
16 -1307.61338395  
17 -1307.61338570  
18 -1307.61338746  
19 -1307.61338900  
20 -1307.61339130  
21 -1307.61339271  
22 -1307.61339287  
23 -1307.61339287  
24 -1307.61339287  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.29814 0.04330128945
b 0.44841 0.01495734759
c 0.41542 0.01385691964

Partial Charges

Atom Symbol Charge
1 C 1.081059  
2 C -0.283655  
3 C -0.801005  
4 H 0.119121  
5 C 1.269999  
6 C -0.525327  
7 C -0.224085  
8 C -0.097304  
9 C -0.123375  
10 C -0.319933  
11 H 0.084947  
12 H 0.084892  
13 H 0.085321  
14 H 0.086710  
15 H 0.102508  
16 H 0.106570  
17 C -0.639705  
18 H 0.150653  
19 H 0.133045  
20 H 0.138188  
21 Cl -0.198831  
22 Cl -0.229795  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 39.6327 0.1493
2 A 82.0706 0.0670
3 A 99.7486 0.7424
4 A 158.1274 0.1419
5 A 184.5976 0.1225
6 A 215.8420 0.1617
7 A 225.8547 0.4697
8 A 238.9157 0.8793
9 A 295.7036 0.8321
10 A 332.4481 2.1179
11 A 417.1411 0.0517
12 A 456.3156 5.4486
13 A 472.0883 6.4836
14 A 496.2542 1.4816
15 A 576.0476 16.0859
16 A 635.2026 2.7955
17 A 644.7187 4.4177
18 A 712.0840 41.9562
19 A 734.4333 13.8238
20 A 775.3112 86.3714
21 A 783.7814 3.9484
22 A 841.2690 14.5374
23 A 856.6347 0.2323
24 A 918.5215 10.1185
25 A 932.9717 3.0241
26 A 981.3667 0.0559
27 A 999.7008 0.2007
28 A 1016.2993 12.8199
29 A 1019.7274 2.4240
30 A 1032.7471 7.5826
31 A 1051.9932 6.8460
32 A 1064.8646 14.5299
33 A 1105.0453 6.2065
34 A 1140.1460 3.9752
35 A 1161.3162 8.7473
36 A 1184.0345 0.0235
37 A 1205.8264 0.3942
38 A 1207.4038 3.9646
39 A 1267.6976 8.5527
40 A 1313.1547 0.1018
41 A 1359.4537 1.1750
42 A 1366.2513 2.1380
43 A 1409.4080 3.7061
44 A 1422.0959 2.8166
45 A 1480.6293 5.7434
46 A 1493.7351 5.9242
47 A 1499.5016 10.7475
48 A 1534.2254 14.7264
49 A 1618.2474 1.2143
50 A 1642.7882 6.9722
51 A 3036.0351 21.7280
52 A 3087.0504 16.7878
53 A 3118.6517 1.1672
54 A 3123.9951 4.2078
55 A 3145.3285 10.0374
56 A 3160.1344 1.2420
57 A 3167.4989 1.7179
58 A 3176.4398 18.2861
59 A 3183.1918 20.8422
60 A 3189.6351 6.5680
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE.