WebMO Job Summary

385284: C9H11ON 2-methylacetanilide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C9H11NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -479.729255591 Hartree
ZPE 0.182054 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.536416 Hartree
Enthalpy -479.535472 Hartree
Free Energy -479.584754 Hartree
Cv 40.066 cal/mol-K
Entropy 103.723 cal/mol-K
Dipole Moment 3.8919 Debye
Server class (386867)
CPU time 4375.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.729255591  
1 -479.729255591  
2 -479.729255591  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.06850 0.06899773309
b 0.76490 0.02551431764
c 0.56230 0.01875630907

Partial Charges

Atom Symbol Charge
1 C -0.624165  
2 C 0.677186  
3 N -0.340821  
4 C 0.114941  
5 C -0.124015  
6 C -0.162025  
7 C -0.154753  
8 C -0.200717  
9 C 0.428637  
10 C -0.542753  
11 H 0.128775  
12 H 0.132817  
13 H 0.132817  
14 H 0.076391  
15 H 0.081652  
16 H 0.084261  
17 H 0.153318  
18 H 0.149694  
19 H 0.149694  
20 H 0.107732  
21 O -0.476557  
22 H 0.207889  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 32.5049 7.8990
2 A" 43.3594 0.3129
3 A" 88.0422 0.7406
4 A' 164.3921 5.1960
5 A" 182.5706 1.1334
6 A" 189.4052 0.0269
7 A' 282.2535 2.2138
8 A" 289.0043 1.6483
9 A' 344.8169 0.8888
10 A' 428.9490 0.9401
11 A" 449.5626 2.9621
12 A" 506.5209 49.1014
13 A' 528.6540 10.7312
14 A" 547.9907 1.3098
15 A' 566.5892 6.2089
16 A" 628.1021 2.2500
17 A' 664.4625 1.4026
18 A" 731.4977 4.5303
19 A" 765.9940 60.9004
20 A' 793.5687 0.0353
21 A' 849.6107 0.7085
22 A" 883.1437 1.2785
23 A" 954.0840 2.7881
24 A' 962.4826 4.2623
25 A" 993.8016 0.7993
26 A' 1005.5647 3.0022
27 A' 1016.1190 19.5320
28 A" 1051.0781 5.3628
29 A" 1060.5945 1.3471
30 A' 1071.3491 12.5637
31 A' 1137.8658 3.0340
32 A' 1187.5511 0.4595
33 A' 1207.4645 1.1678
34 A' 1235.5687 41.2686
35 A' 1271.7877 105.6262
36 A' 1322.9928 53.4334
37 A' 1332.3623 73.1712
38 A' 1400.7879 35.2118
39 A' 1416.0482 6.0103
40 A" 1471.2109 7.0041
41 A' 1480.8204 24.2528
42 A' 1483.3634 135.9740
43 A' 1490.8564 27.7815
44 A" 1493.2574 7.3632
45 A' 1519.3607 22.1548
46 A' 1559.1672 294.1165
47 A' 1625.4469 81.3410
48 A' 1646.1442 1.2252
49 A' 1744.0931 239.4474
50 A' 3000.8672 31.0184
51 A" 3039.4660 18.4292
52 A' 3040.6561 9.9411
53 A' 3104.8676 13.8247
54 A' 3111.1699 15.7496
55 A" 3112.5906 3.5279
56 A' 3156.7200 7.6951
57 A' 3169.8967 12.7007
58 A' 3186.0972 18.3616
59 A' 3241.7278 6.6874
60 A' 3646.0571 28.6389
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID