WebMO Job Summary

273127: C10H10Cl2 trans-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 -1307.61595903 Hartree
ZPE 0.170792 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1307.433698 Hartree
Enthalpy -1307.432754 Hartree
Free Energy -1307.484873 Hartree
Cv 42.761 cal/mol-K
Entropy 109.695 cal/mol-K
Dipole Moment 2.4169 Debye
Server class (274071)
CPU time 32224.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1306.14311090  
1 -1306.61913260  
2 -1307.18481333  
3 -1307.50627837  
4 -1307.57661572  
5 -1307.60951162  
6 -1307.61488592  
7 -1307.61576138  
8 -1307.61586230  
9 -1307.61589568  
10 -1307.61591442  
11 -1307.61593309  
12 -1307.61594732  
13 -1307.61594997  
14 -1307.61595037  
15 -1307.61595102  
16 -1307.61595199  
17 -1307.61595339  
18 -1307.61595497  
19 -1307.61595697  
20 -1307.61595854  
21 -1307.61595894  
22 -1307.61595894  
23 -1307.61595894  
24 -1307.61595894  
25 -1307.61595897  
26 -1307.61595901  
27 -1307.61595903  
28 -1307.61595903  
29 -1307.61595903  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.28156 0.04274824018
b 0.43575 0.01453505545
c 0.40238 0.01342195206

Partial Charges

Atom Symbol Charge
1 C 0.914028  
2 C -0.431085  
3 C -0.605776  
4 H 0.103150  
5 C 1.727973  
6 C -0.477963  
7 C -0.242866  
8 C -0.077911  
9 C -0.302308  
10 C -0.711599  
11 H 0.081341  
12 H 0.084937  
13 H 0.085094  
14 H 0.086484  
15 H 0.090944  
16 C -0.493141  
17 H 0.134911  
18 H 0.136196  
19 H 0.138638  
20 H 0.097852  
21 Cl -0.258250  
22 Cl -0.080650  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 10.7274 0.1119
2 A 69.3383 0.6383
3 A 95.7440 0.3026
4 A 158.3465 0.0453
5 A 172.1237 0.3379
6 A 201.1827 0.3956
7 A 219.8722 0.3522
8 A 244.0934 0.2883
9 A 296.5169 0.4574
10 A 362.4372 1.3944
11 A 379.5878 1.2770
12 A 413.8800 0.0154
13 A 465.8318 1.2131
14 A 505.9293 9.7945
15 A 554.5891 21.8031
16 A 624.0771 12.8821
17 A 636.6040 0.5834
18 A 710.3495 43.9987
19 A 753.0274 22.1475
20 A 781.0345 40.3354
21 A 827.4125 21.2682
22 A 846.3668 16.6414
23 A 852.9298 0.2370
24 A 919.8318 5.8514
25 A 933.5581 5.1915
26 A 978.3750 0.0047
27 A 999.0786 0.2549
28 A 1008.8052 11.1596
29 A 1020.8017 0.4444
30 A 1041.1561 1.6200
31 A 1053.3931 4.9447
32 A 1070.9218 22.1750
33 A 1106.4697 8.8846
34 A 1141.3611 2.8624
35 A 1163.1431 14.5574
36 A 1184.0039 0.0027
37 A 1206.3898 1.2324
38 A 1211.9885 4.3829
39 A 1243.7844 10.7910
40 A 1313.1941 0.2005
41 A 1339.8441 0.5601
42 A 1362.1869 1.2212
43 A 1420.5111 1.8288
44 A 1435.5729 1.2716
45 A 1483.7983 5.2119
46 A 1492.2432 5.5488
47 A 1499.7923 11.2369
48 A 1534.6910 15.2582
49 A 1620.6865 0.9960
50 A 1643.1576 8.5789
51 A 3032.9976 27.9453
52 A 3087.5143 16.3238
53 A 3109.8856 8.5258
54 A 3121.1943 1.3119
55 A 3143.8368 5.0267
56 A 3158.5962 3.2951
57 A 3163.7259 0.0528
58 A 3172.4238 10.0675
59 A 3179.6557 25.3607
60 A 3188.4811 11.8500
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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