WebMO Job Summary

385176: C9H10ONBr 3-bromo-2-methylacetanilide H2O MINIMUM, 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 C9H10BrNO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3053.27604029 Hartree
ZPE 0.172015 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.091834 Hartree
Enthalpy -3053.090890 Hartree
Free Energy -3053.144772 Hartree
Cv 44.169 cal/mol-K
Entropy 113.404 cal/mol-K
Dipole Moment 4.3525 Debye
Server class (386759)
CPU time 26389.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.27385528  
1 -3053.27599406  
2 -3053.27598411  
3 -3053.27600804  
4 -3053.27600933  
5 -3053.27601171  
6 -3053.27601523  
7 -3053.27601999  
8 -3053.27602625  
9 -3053.27602920  
10 -3053.27602990  
11 -3053.27603322  
12 -3053.27603625  
13 -3053.27603952  
14 -3053.27604010  
15 -3053.27604017  
16 -3053.27604019  
17 -3053.27604022  
18 -3053.27604024  
19 -3053.27604027  
20 -3053.27604029  
21 -3053.27604029  
22 -3053.27604029  
23 -3053.27604029  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.71514 0.05721091222
b 0.31245 0.01042221015
c 0.26518 0.00884545268

Partial Charges

Atom Symbol Charge
1 C -0.753000  
2 C 0.261834  
3 C 0.371060  
4 C -0.033476  
5 C -0.332733  
6 C -0.432949  
7 C 0.283086  
8 Br -0.112876  
9 H 0.132581  
10 H 0.111953  
11 H 0.153345  
12 N -0.325226  
13 C 0.698824  
14 C -0.628367  
15 H 0.155957  
16 H 0.155961  
17 H 0.139967  
18 O -0.568605  
19 H 0.248786  
20 H 0.155250  
21 H 0.159323  
22 H 0.159303  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.1352 17.8503
2 A 46.9327 2.3083
3 A 74.6895 0.0006
4 A 128.1882 0.5820
5 A 134.4676 8.3988
6 A 182.3640 0.1485
7 A 213.6681 2.4479
8 A 213.7013 2.5487
9 A 281.3771 3.8613
10 A 299.1455 5.1422
11 A 322.8795 8.1603
12 A 357.0453 1.6541
13 A 475.5783 2.6147
14 A 507.7543 0.2636
15 A 533.3811 13.5854
16 A 550.7552 68.3281
17 A 575.1871 32.6653
18 A 580.9415 29.8749
19 A 635.3331 5.3370
20 A 700.7588 15.3637
21 A 725.6718 19.1429
22 A 794.4819 68.9245
23 A 802.8713 1.9596
24 A 856.4362 28.5872
25 A 916.6234 3.1571
26 A 966.9507 10.9593
27 A 991.9946 2.6623
28 A 1012.1803 78.9526
29 A 1028.1357 90.4531
30 A 1053.6675 11.4596
31 A 1057.1414 2.5254
32 A 1096.5849 18.2563
33 A 1156.4496 13.7866
34 A 1198.5989 20.0249
35 A 1219.2660 7.3287
36 A 1252.3285 148.5483
37 A 1283.6847 141.3478
38 A 1319.8359 245.6252
39 A 1398.3980 46.9104
40 A 1413.0258 9.0224
41 A 1451.4615 127.5224
42 A 1464.6740 12.4317
43 A 1468.9959 88.1367
44 A 1480.2816 19.9188
45 A 1492.4050 11.4028
46 A 1495.7050 283.9790
47 A 1553.0809 355.4830
48 A 1601.3393 392.4821
49 A 1632.2434 52.2061
50 A 1699.1339 392.1133
51 A 3018.7639 29.2535
52 A 3047.0880 6.8706
53 A 3061.3578 17.8476
54 A 3111.3682 5.8696
55 A 3125.1946 22.2758
56 A 3149.9892 5.1104
57 A 3180.2590 11.0174
58 A 3206.8807 3.1044
59 A 3250.1311 10.3347
60 A 3635.8899 82.6570
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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