WebMO Job Summary

225180: C9H10O2Br(-1) benzylbromide acetate SN2 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,NewEstmFC) SCRF=(PCM,Solvent=Acetonitrile) FREQ
Method B3LYP
Stoichiometry C9H10BrO2(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3073.88863413 Hartree
ZPE 0.166947 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3073.708695 Hartree
Enthalpy -3073.707751 Hartree
Free Energy -3073.766191 Hartree
Cv 43.832 cal/mol-K
Entropy 122.999 cal/mol-K
Dipole Moment 9.4786 Debye
Server class (226184)
CPU time 6530.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3073.88863413  
1 -3073.88863413  
2 -3073.88863413  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.58158 0.01939942065
b 0.44244 0.01475820983
c 0.28442 0.00948723000

Partial Charges

Atom Symbol Charge
1 C -0.657593  
2 O -0.571786  
3 C 0.698002  
4 O -0.683622  
5 C -0.560567  
6 H 0.133505  
7 H 0.122895  
8 H 0.125600  
9 C 1.385274  
10 C -0.445158  
11 C -0.194399  
12 C -0.083177  
13 C -0.152812  
14 C -0.425970  
15 H 0.109535  
16 H 0.109367  
17 H 0.110374  
18 H 0.109468  
19 H 0.112114  
20 H 0.182622  
21 H 0.224632  
22 Br -0.648305  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -288.7864 1241.0757
2 A 22.7700 5.7236
3 A 31.2634 3.0133
4 A 45.7127 1.1315
5 A 56.4536 1.0896
6 A 65.4753 4.1345
7 A 69.1329 0.8036
8 A 106.5447 54.8455
9 A 133.3192 1.6609
10 A 159.7109 14.7076
11 A 258.8859 108.0311
12 A 382.6066 7.2967
13 A 414.2955 0.0085
14 A 458.4350 9.5868
15 A 512.7733 103.9623
16 A 535.0265 73.1155
17 A 614.3174 30.2414
18 A 634.5195 0.6718
19 A 644.5177 49.2515
20 A 700.7543 64.9035
21 A 779.0336 29.3590
22 A 830.4972 34.4768
23 A 851.8112 0.1163
24 A 878.2264 1.6666
25 A 906.9899 14.4552
26 A 942.3651 5.0429
27 A 989.7111 4.2328
28 A 992.4381 17.0603
29 A 1010.5351 12.2974
30 A 1014.5559 86.3220
31 A 1018.0939 9.3968
32 A 1025.9114 112.9949
33 A 1045.0033 4.2349
34 A 1053.6201 8.2361
35 A 1113.2233 7.2140
36 A 1180.0166 0.6509
37 A 1197.4562 12.3710
38 A 1259.2561 169.9727
39 A 1331.3853 4.2279
40 A 1351.2846 283.9631
41 A 1363.9829 1.4092
42 A 1376.4312 286.5009
43 A 1455.0227 93.2552
44 A 1473.4493 15.5611
45 A 1486.5953 28.5295
46 A 1488.7867 17.9353
47 A 1528.9645 28.0318
48 A 1553.1333 1021.0434
49 A 1612.9838 0.3077
50 A 1633.4134 24.4140
51 A 3030.1455 32.6711
52 A 3091.6962 29.8707
53 A 3118.0008 36.2761
54 A 3165.2981 2.1421
55 A 3169.9432 0.2172
56 A 3176.6413 12.9324
57 A 3183.7799 39.0321
58 A 3191.5680 20.6203
59 A 3221.9556 38.0872
60 A 3341.5745 27.1419
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