WebMO Job Summary

385032: C9H11ONBr(+1) 2-methylacetanilide arenium 3-bromo H2O, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C9H11BrNO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3053.64719881 Hartree
ZPE 0.182897 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.451635 Hartree
Enthalpy -3053.450691 Hartree
Free Energy -3053.505084 Hartree
Cv 45.583 cal/mol-K
Entropy 114.480 cal/mol-K
Dipole Moment 1.7511 Debye
Server class (386615)
CPU time 22231.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.64532158  
1 -3053.64718694  
2 -3053.64719393  
3 -3053.64719411  
4 -3053.64719559  
5 -3053.64719588  
6 -3053.64719610  
7 -3053.64719627  
8 -3053.64719637  
9 -3053.64719638  
10 -3053.64719663  
11 -3053.64719812  
12 -3053.64719737  
13 -3053.64719890  
14 -3053.64719881  
15 -3053.64719881  
16 -3053.64719881  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.55706 0.05193793101
b 0.34068 0.01136386160
c 0.29687 0.00990251729

Partial Charges

Atom Symbol Charge
1 C -0.221848  
2 C 0.411614  
3 C 0.372405  
4 C 0.027573  
5 C -0.084496  
6 C -0.095829  
7 H 0.180158  
8 H 0.151488  
9 H 0.183386  
10 N -0.367127  
11 C 0.562978  
12 O -0.534924  
13 C -0.603200  
14 H 0.164801  
15 H 0.173003  
16 H 0.157556  
17 H 0.297830  
18 C -0.624569  
19 H 0.175503  
20 H 0.193917  
21 H 0.212113  
22 H 0.228281  
23 Br 0.039389  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 46.2937 9.8451
2 A 62.0572 21.4550
3 A 74.4155 0.9028
4 A 86.1442 5.3801
5 A 94.8482 4.0955
6 A 151.9838 0.8855
7 A 172.0034 25.1433
8 A 177.3246 14.4040
9 A 278.3429 1.0685
10 A 288.0605 7.8581
11 A 338.1223 1.3943
12 A 361.0534 1.9356
13 A 435.0727 7.8571
14 A 451.3381 8.3126
15 A 508.4616 113.7983
16 A 513.5007 51.6777
17 A 554.1534 26.7468
18 A 579.7328 2.3126
19 A 623.2049 7.7643
20 A 661.8209 3.4696
21 A 678.2122 8.5449
22 A 771.6513 9.0699
23 A 803.3930 43.6368
24 A 853.5493 7.6234
25 A 939.2147 9.2324
26 A 975.4849 14.8766
27 A 989.8927 2.8344
28 A 1010.0228 29.3631
29 A 1013.5228 5.4014
30 A 1026.5105 48.9252
31 A 1047.1450 28.7833
32 A 1059.6960 10.3182
33 A 1069.2438 44.7441
34 A 1116.3436 4.4158
35 A 1198.6973 7.2684
36 A 1207.9723 14.5044
37 A 1212.6758 71.3649
38 A 1253.8125 345.0932
39 A 1309.0962 237.6165
40 A 1381.1937 73.7426
41 A 1396.5020 3.9418
42 A 1397.5262 59.4148
43 A 1429.8483 350.8064
44 A 1450.4624 42.4949
45 A 1457.4892 68.8621
46 A 1473.3790 64.7488
47 A 1475.5955 132.3998
48 A 1476.7638 114.1499
49 A 1538.5053 424.9516
50 A 1574.0491 45.3570
51 A 1625.4904 113.9676
52 A 1716.4245 394.7441
53 A 3021.0376 5.6881
54 A 3045.6806 0.7822
55 A 3071.5853 1.8809
56 A 3076.6980 36.1048
57 A 3105.8834 3.9599
58 A 3139.8670 5.6320
59 A 3154.9409 7.5564
60 A 3209.5490 3.9392
61 A 3221.1057 1.4255
62 A 3233.3033 3.9379
63 A 3615.3693 83.3024
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING