WebMO Job Summary

261988: C10H10O4Br(-1) SN2 TS (H2O), 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) SCRF=(PCM,Solvent=Water) FREQ
Method B3LYP
Stoichiometry C10H10BrO4(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3262.48177099 Hartree
ZPE 0.181569 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3262.284750 Hartree
Enthalpy -3262.283805 Hartree
Free Energy -3262.346705 Hartree
Cv 53.571 cal/mol-K
Entropy 132.382 cal/mol-K
Dipole Moment 6.1271 Debye
Server class (262933)
CPU time 34942.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3262.48170683  
1 -3262.48176898  
2 -3262.48176776  
3 -3262.48177084  
4 -3262.48176941  
5 -3262.48177099  
6 -3262.48177099  
7 -3262.48177099  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.78825 0.02629318980
b 0.16740 0.00558386295
c 0.15411 0.00514055627

Partial Charges

Atom Symbol Charge
1 C -0.105274  
2 O -0.336365  
3 C 0.618910  
4 O -0.478461  
5 C -0.413002  
6 H 0.224274  
7 H 0.203998  
8 H 0.147919  
9 H 0.153072  
10 H 0.151706  
11 Br -0.511068  
12 O -0.519056  
13 C 0.329093  
14 C -0.500840  
15 C -0.530461  
16 C 0.621075  
17 C -0.600703  
18 C 0.434196  
19 H 0.116195  
20 H 0.110131  
21 C 0.137509  
22 O -0.545240  
23 H 0.090505  
24 H 0.105683  
25 H 0.096206  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -441.4758 3064.9736
2 A 18.5761 0.1478
3 A 35.0416 1.2606
4 A 46.5059 0.8379
5 A 65.6208 12.3448
6 A 90.2403 1.3224
7 A 114.8548 0.6348
8 A 130.1111 14.7545
9 A 145.4181 3.2910
10 A 156.4525 11.1701
11 A 165.3290 7.5774
12 A 193.8819 23.2048
13 A 207.3846 7.0014
14 A 232.1861 7.6185
15 A 294.6311 25.2318
16 A 321.4933 23.5147
17 A 414.0215 52.0483
18 A 432.0891 4.3739
19 A 434.8191 6.1005
20 A 495.6058 23.3300
21 A 523.9874 22.0302
22 A 611.6820 163.4437
23 A 650.6077 62.0255
24 A 661.9352 32.5169
25 A 731.3069 20.3267
26 A 744.8990 1.1128
27 A 807.3887 3.1961
28 A 819.5571 2.3297
29 A 852.6462 54.4669
30 A 855.3706 26.3472
31 A 858.8576 84.1724
32 A 961.7690 0.1262
33 A 967.3588 0.1182
34 A 988.1125 0.4969
35 A 1002.0069 55.2945
36 A 1005.2207 11.5756
37 A 1027.8555 1.1509
38 A 1049.7261 252.6418
39 A 1055.9095 313.4596
40 A 1126.6670 14.4411
41 A 1163.3401 694.5870
42 A 1168.3246 1.8951
43 A 1208.4843 2.5079
44 A 1249.8399 555.5044
45 A 1268.1395 582.8206
46 A 1296.1142 28.3764
47 A 1331.2963 297.9701
48 A 1342.7297 1217.4845
49 A 1424.3172 15.4899
50 A 1435.4507 36.0749
51 A 1466.8711 173.9323
52 A 1472.1342 28.6274
53 A 1475.7797 16.4368
54 A 1485.0867 13.8548
55 A 1520.3195 635.5897
56 A 1548.3138 54.1895
57 A 1600.4101 1475.7332
58 A 1673.5889 411.8306
59 A 1731.9808 478.7035
60 A 2897.5035 227.9004
61 A 3055.0213 36.2676
62 A 3129.2560 24.5797
63 A 3146.0885 22.0683
64 A 3162.2655 16.7225
65 A 3168.0603 9.5790
66 A 3174.6934 28.2302
67 A 3191.0280 6.2567
68 A 3242.4097 1.9072
69 A 3373.4635 12.3878
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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