WebMO Job Summary

147290: C8H9ONBr(+1) para bromination arenium acetanilide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C8H9BrNO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3014.26072222 Hartree
ZPE 0.156113 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3014.093701 Hartree
Enthalpy -3014.092757 Hartree
Free Energy -3014.143618 Hartree
Cv 39.327 cal/mol-K
Entropy 107.046 cal/mol-K
Dipole Moment 6.5143 Debye
Server class (148184)
CPU time 12996.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3014.16301937  
1 -3014.21627031  
2 -3014.24288961  
3 -3014.25456279  
4 -3014.25899369  
5 -3014.26001236  
6 -3014.26018213  
7 -3014.26003883  
8 -3014.26055423  
9 -3014.26069057  
10 -3014.26071006  
11 -3014.26071731  
12 -3014.26072022  
13 -3014.26072092  
14 -3014.26072143  
15 -3014.26072188  
16 -3014.26072212  
17 -3014.26072222  
18 -3014.26072222  
19 -3014.26072222  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.40598 0.08025485418
b 0.31075 0.01036550426
c 0.29471 0.00983046745

Partial Charges

Atom Symbol Charge
1 C -0.678040  
2 C 0.711742  
3 N -0.326804  
4 C 0.771587  
5 C -0.554596  
6 C -0.083937  
7 C -0.074872  
8 C -0.271193  
9 C 0.114933  
10 H 0.188137  
11 H 0.166369  
12 H 0.199165  
13 Br 0.092544  
14 H 0.164061  
15 H 0.124505  
16 H 0.271843  
17 O -0.352333  
18 H 0.173258  
19 H 0.189850  
20 H 0.173781  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 37.2529 1.5876
2 A 47.4966 6.2046
3 A 100.2162 2.2280
4 A 102.8411 1.6814
5 A 142.4413 1.2077
6 A 198.1182 6.0436
7 A 207.7035 1.2748
8 A 305.0160 0.9645
9 A 340.2460 1.1077
10 A 376.1115 6.2916
11 A 406.9587 0.4597
12 A 527.4964 10.8607
13 A 556.5133 11.2079
14 A 584.0427 0.5070
15 A 596.8097 4.0219
16 A 660.7234 71.2683
17 A 707.3181 38.4251
18 A 758.3606 8.7719
19 A 805.9515 43.0707
20 A 815.8864 14.4456
21 A 870.1322 51.1013
22 A 884.2402 56.3835
23 A 920.3799 38.2255
24 A 984.1364 15.9595
25 A 991.0695 96.6789
26 A 1005.4816 1.1936
27 A 1032.3701 2.0552
28 A 1060.3403 5.8342
29 A 1074.6249 4.0875
30 A 1082.1616 5.4301
31 A 1155.4977 434.1440
32 A 1191.6366 23.0053
33 A 1228.1044 25.2443
34 A 1306.4446 7.2764
35 A 1367.5651 7.8942
36 A 1391.8668 80.8290
37 A 1404.4134 42.6131
38 A 1451.7654 60.1673
39 A 1462.1886 29.4250
40 A 1474.9552 14.3483
41 A 1511.5536 315.0513
42 A 1546.0755 445.6129
43 A 1595.4528 119.3259
44 A 1673.6711 234.7586
45 A 1848.7960 163.1374
46 A 3033.6929 12.1628
47 A 3075.1734 24.1036
48 A 3089.8330 0.0436
49 A 3161.8651 0.7895
50 A 3174.4752 0.0060
51 A 3195.3825 4.1850
52 A 3200.6288 4.7097
53 A 3252.6543 27.5914
54 A 3549.6840 83.5307
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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