WebMO Job Summary

385007: C9H11ONBr(+1) 2-methylacetanilide arenium 5-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 -3053.64964434 Hartree
ZPE 0.182659 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.454199 Hartree
Enthalpy -3053.453255 Hartree
Free Energy -3053.509584 Hartree
Cv 45.569 cal/mol-K
Entropy 118.553 cal/mol-K
Dipole Moment 10.2310 Debye
Server class (386590)
CPU time 24073.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.64889326  
1 -3053.64927585  
2 -3053.64954484  
3 -3053.64953336  
4 -3053.64959835  
5 -3053.64961688  
6 -3053.64963344  
7 -3053.64963779  
8 -3053.64963979  
9 -3053.64964029  
10 -3053.64964182  
11 -3053.64964312  
12 -3053.64964446  
13 -3053.64964454  
14 -3053.64964439  
15 -3053.64964434  
16 -3053.64964426  
17 -3053.64964462  
18 -3053.64964434  
19 -3053.64964434  
20 -3053.64964434  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.99992 0.03335374101
b 0.39820 0.01328252227
c 0.30037 0.01001926473

Partial Charges

Atom Symbol Charge
1 C -0.262416  
2 C -0.136446  
3 C 0.037809  
4 C 0.784118  
5 C -0.232352  
6 C 0.008737  
7 H 0.179173  
8 H 0.149687  
9 C -0.571102  
10 H 0.172453  
11 H 0.203603  
12 H 0.206031  
13 N -0.336839  
14 C 0.752617  
15 O -0.532035  
16 C -0.665835  
17 H 0.168310  
18 H 0.169795  
19 H 0.157037  
20 H 0.280328  
21 H 0.212458  
22 H 0.229222  
23 Br 0.025646  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 19.7514 0.6883
2 A 27.5902 14.5404
3 A 54.6353 6.4107
4 A 64.1561 3.3566
5 A 113.0644 2.1749
6 A 147.6984 6.4721
7 A 184.3505 5.6948
8 A 197.4371 4.9201
9 A 283.7195 2.8283
10 A 292.2214 6.8902
11 A 337.7962 3.3341
12 A 350.2897 2.8407
13 A 427.8437 1.1309
14 A 451.3521 2.3638
15 A 523.1826 38.0898
16 A 527.2688 119.6804
17 A 564.2460 13.0843
18 A 590.3094 3.3287
19 A 622.7735 3.3843
20 A 650.5011 2.2018
21 A 700.9814 5.4966
22 A 780.6829 1.6123
23 A 810.5818 29.3251
24 A 834.2875 4.5747
25 A 925.4008 30.0229
26 A 953.7537 5.0924
27 A 964.1136 29.5086
28 A 1005.6829 30.2022
29 A 1013.5586 5.3796
30 A 1020.2021 74.9443
31 A 1040.5808 24.1104
32 A 1045.7409 6.5486
33 A 1060.0679 9.0162
34 A 1116.8701 3.4167
35 A 1187.3263 2.9886
36 A 1222.9797 22.8837
37 A 1236.3040 97.2205
38 A 1264.6338 485.1307
39 A 1302.0680 76.6480
40 A 1367.4231 120.3395
41 A 1375.7504 105.6735
42 A 1397.4990 42.7704
43 A 1413.8366 458.4812
44 A 1460.9885 18.9624
45 A 1462.1149 16.0835
46 A 1471.7156 17.0107
47 A 1473.5619 116.6619
48 A 1493.5908 93.0218
49 A 1545.4815 718.9180
50 A 1560.9442 37.4994
51 A 1637.7953 264.8574
52 A 1731.0593 321.1564
53 A 3012.5662 31.4642
54 A 3044.6634 0.9891
55 A 3048.9362 63.1968
56 A 3054.5011 0.4844
57 A 3102.3970 3.5853
58 A 3152.8637 14.4477
59 A 3155.8355 7.3515
60 A 3204.4107 1.5018
61 A 3218.5920 3.2420
62 A 3250.2958 42.0234
63 A 3625.3185 96.6314
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL