WebMO Job Summary

101735: C6H6N2Br(-1) TS of 1-cyano-1,3-butadiene formation, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity freq
Method B3LYP
Stoichiometry C6H6BrN2(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2916.06712263 Hartree
ZPE 0.097981 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2915.957934 Hartree
Enthalpy -2915.956990 Hartree
Free Energy -2916.011050 Hartree
Cv 35.272 cal/mol-K
Entropy 113.779 cal/mol-K
Dipole Moment 11.9360 Debye
Server class (102491)
CPU time 14287.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2916.06415578  
1 -2916.06693846  
2 -2916.06698284  
3 -2916.06679771  
4 -2916.06686169  
5 -2916.06691551  
6 -2916.06693240  
7 -2916.06693756  
8 -2916.06694623  
9 -2916.06695262  
10 -2916.06696326  
11 -2916.06696745  
12 -2916.06698769  
13 -2916.06699062  
14 -2916.06700157  
15 -2916.06700563  
16 -2916.06700815  
17 -2916.06702922  
18 -2916.06703521  
19 -2916.06704230  
20 -2916.06705168  
21 -2916.06706114  
22 -2916.06706921  
23 -2916.06707459  
24 -2916.06707893  
25 -2916.06708179  
26 -2916.06708443  
27 -2916.06708710  
28 -2916.06709235  
29 -2916.06709533  
30 -2916.06709787  
31 -2916.06710060  
32 -2916.06710350  
33 -2916.06710734  
34 -2916.06711216  
35 -2916.06711369  
36 -2916.06711654  
37 -2916.06711784  
38 -2916.06712068  
39 -2916.06712129  
40 -2916.06712152  
41 -2916.06712165  
42 -2916.06712176  
43 -2916.06712205  
44 -2916.06712274  
45 -2916.06712263  
46 -2916.06712263  
47 -2916.06712263  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.41646 0.04724801983
b 0.41534 0.01385425113
c 0.35240 0.01175479871

Partial Charges

Atom Symbol Charge
1 C -0.467096  
2 C 0.157221  
3 C -0.190274  
4 C -0.287748  
5 H 0.167777  
6 H 0.174786  
7 H 0.098677  
8 H 0.102639  
9 C 0.073601  
10 N -0.436331  
11 H 0.146785  
12 H 0.457645  
13 C -0.248933  
14 N -0.477020  
15 Br -0.271729  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -1439.9190 12771.9639
2 A 11.5276 9.4722
3 A 36.5882 8.8277
4 A 46.0368 8.7059
5 A 65.5957 3.5829
6 A 111.7779 3.3589
7 A 128.2051 8.3070
8 A 161.4229 24.6341
9 A 201.4298 54.3412
10 A 266.8081 2.6009
11 A 315.1991 200.1492
12 A 394.5703 21.7965
13 A 511.1294 43.9119
14 A 533.7992 18.4411
15 A 569.2406 7.0269
16 A 595.5605 16.5062
17 A 756.5688 108.8127
18 A 862.2199 80.9968
19 A 895.0711 51.0303
20 A 986.3070 95.2077
21 A 995.5253 22.5893
22 A 1035.9770 112.1339
23 A 1113.1207 66.3222
24 A 1168.5719 221.6048
25 A 1184.6296 18.9751
26 A 1273.2634 75.4199
27 A 1293.3543 45.2089
28 A 1329.0517 25.2302
29 A 1363.8428 3.3186
30 A 1453.6056 8.4162
31 A 1496.2317 10.2072
32 A 1622.0819 543.4979
33 A 2227.3969 93.4236
34 A 2255.8440 574.9850
35 A 3099.8657 2.1928
36 A 3136.5670 12.4686
37 A 3136.9621 2.4475
38 A 3164.7841 19.3909
39 A 3209.1347 1.4047
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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