WebMO Job Summary

199610: C8H7ON3Br(-1) SN2 alpha-bromoacetophenone azide (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 C8H7BrN3O(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3122.93190361 Hartree
ZPE 0.139155 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3122.780339 Hartree
Enthalpy -3122.779395 Hartree
Free Energy -3122.835106 Hartree
Cv 43.136 cal/mol-K
Entropy 117.254 cal/mol-K
Dipole Moment 10.6061 Debye
Server class (200663)
CPU time 32861.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3122.93048762  
1 -3122.93155797  
2 -3122.93166114  
3 -3122.93180060  
4 -3122.93152309  
5 -3122.93187621  
6 -3122.93188716  
7 -3122.93134772  
8 -3122.93184985  
9 -3122.93187765  
10 -3122.93106713  
11 -3122.93178891  
12 -3122.93187987  
13 -3122.93189770  
14 -3122.93146432  
15 -3122.93186445  
16 -3122.93189537  
17 -3122.93188843  
18 -3122.93190061  
19 -3122.93185307  
20 -3122.93190338  
21 -3122.93190369  
22 -3122.93190361  
23 -3122.93190361  
24 -3122.93190361  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.56119 0.01871928346
b 0.45015 0.01501538775
c 0.29513 0.00984447714

Partial Charges

Atom Symbol Charge
1 C -0.636949  
2 C 0.962866  
3 C 0.586922  
4 C 0.376574  
5 C -0.262701  
6 C -0.071042  
7 C -0.282606  
8 C -0.921902  
9 H 0.106106  
10 H 0.111036  
11 H 0.112650  
12 H 0.110674  
13 H 0.124232  
14 O -0.549992  
15 H 0.188036  
16 H 0.202720  
17 Br -0.540664  
18 N -0.263597  
19 N 0.421678  
20 N -0.774041  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -406.7371 2128.1210
2 A 26.2937 0.8789
3 A 36.6178 3.1909
4 A 48.1518 4.8983
5 A 89.4772 1.3474
6 A 113.0892 17.3481
7 A 137.9967 6.0202
8 A 153.9398 2.7733
9 A 173.8405 1.7604
10 A 219.4356 10.3499
11 A 265.9220 16.1293
12 A 392.5285 6.4022
13 A 412.3202 0.0467
14 A 443.4388 0.5559
15 A 471.7802 1.8952
16 A 592.7763 87.0662
17 A 632.7876 0.8384
18 A 635.8160 6.0926
19 A 659.5559 5.3762
20 A 683.6821 46.4396
21 A 700.8313 88.1632
22 A 747.8551 10.0413
23 A 803.1247 18.8253
24 A 856.0002 0.1145
25 A 930.2875 0.4684
26 A 953.2510 3.2281
27 A 987.5688 38.8572
28 A 996.1177 1.4113
29 A 1016.2271 0.6205
30 A 1018.2533 1.3641
31 A 1031.7776 210.0627
32 A 1042.9279 18.8285
33 A 1093.3123 9.7919
34 A 1107.1191 14.9077
35 A 1180.1108 4.0350
36 A 1200.8318 31.0365
37 A 1280.5609 385.9175
38 A 1327.8307 28.7863
39 A 1350.8153 86.8180
40 A 1354.2795 2.9135
41 A 1450.5020 49.7992
42 A 1481.3202 31.6632
43 A 1528.0200 3.8439
44 A 1611.5666 57.3722
45 A 1632.1369 63.4324
46 A 1666.6984 263.0255
47 A 2017.3690 3001.4690
48 A 3168.2295 0.2386
49 A 3177.7139 13.9081
50 A 3187.5194 26.8343
51 A 3199.1714 14.2658
52 A 3205.4080 10.2229
53 A 3230.9359 1.3536
54 A 3356.6718 4.2040
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI