WebMO Job Summary

385009: C9H11ONBr(+1) 2-methylacetanilide arenium 4-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 -3053.67017199 Hartree
ZPE 0.184275 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.473562 Hartree
Enthalpy -3053.472618 Hartree
Free Energy -3053.526538 Hartree
Cv 44.934 cal/mol-K
Entropy 113.486 cal/mol-K
Dipole Moment 8.1417 Debye
Server class (386592)
CPU time 17905.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.66979993  
1 -3053.67008137  
2 -3053.67012276  
3 -3053.67014686  
4 -3053.67015943  
5 -3053.67016714  
6 -3053.67016957  
7 -3053.67017071  
8 -3053.67017144  
9 -3053.67017203  
10 -3053.67017207  
11 -3053.67017199  
12 -3053.67017199  
13 -3053.67017199  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.51198 0.05043422407
b 0.30346 0.01012233603
c 0.26790 0.00893618211

Partial Charges

Atom Symbol Charge
1 C -0.200591  
2 C -0.016340  
3 C -0.095749  
4 C 0.239273  
5 C 0.123615  
6 C 0.012213  
7 H 0.158032  
8 C -0.507582  
9 H 0.159070  
10 H 0.179349  
11 H 0.176434  
12 N -0.253851  
13 C 0.774831  
14 O -0.430108  
15 C -0.702602  
16 H 0.185775  
17 H 0.182831  
18 H 0.168420  
19 H 0.302317  
20 H 0.177637  
21 H 0.165940  
22 H 0.216621  
23 Br -0.015535  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 30.0901 3.5285
2 A 41.8634 9.7285
3 A 92.0808 5.9867
4 A 123.8007 2.2332
5 A 136.9016 0.3345
6 A 157.0836 0.5356
7 A 191.8646 11.6102
8 A 230.1500 0.3470
9 A 275.9352 3.0197
10 A 290.2937 1.1971
11 A 320.3949 2.3902
12 A 370.3512 24.1064
13 A 423.4514 1.9192
14 A 451.2272 2.2893
15 A 508.5847 5.4876
16 A 561.2103 11.8466
17 A 579.1500 0.4504
18 A 594.8163 1.8398
19 A 646.9106 125.2772
20 A 732.4402 104.3440
21 A 769.7052 4.3487
22 A 781.8202 11.2894
23 A 824.2931 57.4212
24 A 839.4375 34.4042
25 A 916.0710 67.3625
26 A 922.9040 43.6348
27 A 945.5811 16.9150
28 A 998.3112 191.5893
29 A 1023.3824 54.7214
30 A 1034.3239 46.9990
31 A 1060.7507 12.5494
32 A 1075.0944 3.0072
33 A 1085.5954 4.0022
34 A 1122.5144 94.3278
35 A 1158.8395 11.7635
36 A 1166.5803 843.1594
37 A 1198.8676 17.4711
38 A 1302.3938 14.5787
39 A 1367.0116 54.0807
40 A 1382.3387 217.2643
41 A 1397.8216 23.9752
42 A 1402.6135 93.6989
43 A 1424.5051 10.9591
44 A 1459.0787 57.7764
45 A 1467.4869 15.5427
46 A 1488.9845 27.9063
47 A 1491.3231 595.9825
48 A 1499.3744 392.3368
49 A 1561.8095 607.0806
50 A 1613.5960 218.4535
51 A 1676.9132 182.5343
52 A 1809.5393 320.3703
53 A 3029.1687 8.2070
54 A 3042.3073 6.2433
55 A 3079.9158 6.3584
56 A 3081.3493 38.9605
57 A 3099.0109 0.2559
58 A 3132.3592 5.9898
59 A 3164.3132 5.6342
60 A 3197.7389 0.4425
61 A 3206.5801 0.9440
62 A 3263.1203 31.5140
63 A 3564.2237 168.8221
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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