WebMO Job Summary

385158: C9H11ON 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 C9H11NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -479.740044288 Hartree
ZPE 0.182233 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.547130 Hartree
Enthalpy -479.546186 Hartree
Free Energy -479.595479 Hartree
Cv 39.835 cal/mol-K
Entropy 103.746 cal/mol-K
Dipole Moment 5.6038 Debye
Server class (386741)
CPU time 15658.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.739645063  
1 -479.739994391  
2 -479.739998174  
3 -479.740009450  
4 -479.740014878  
5 -479.740022797  
6 -479.740028998  
7 -479.740035812  
8 -479.740044026  
9 -479.740044197  
10 -479.740044228  
11 -479.740044239  
12 -479.740044253  
13 -479.740044268  
14 -479.740044282  
15 -479.740044288  
16 -479.740044288  
17 -479.740044288  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.06536 0.06889299397
b 0.76528 0.02552699308
c 0.56237 0.01875864402

Partial Charges

Atom Symbol Charge
1 C -0.629307  
2 C 0.712005  
3 N -0.335932  
4 C 0.136451  
5 C -0.138724  
6 C -0.205515  
7 C -0.175686  
8 C -0.199366  
9 C 0.373052  
10 C -0.554489  
11 H 0.139068  
12 H 0.151926  
13 H 0.151019  
14 H 0.101487  
15 H 0.103581  
16 H 0.103204  
17 H 0.147633  
18 H 0.154075  
19 H 0.154185  
20 H 0.138785  
21 O -0.577777  
22 H 0.250326  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 17.9794 14.9772
2 A 58.2880 1.9586
3 A 99.4387 0.7838
4 A 164.8477 9.0240
5 A 185.8162 1.5926
6 A 195.3742 0.6818
7 A 283.8955 4.4345
8 A 294.8388 3.1337
9 A 347.8357 1.4764
10 A 430.2221 1.8240
11 A 452.9201 7.9611
12 A 530.7959 17.0960
13 A 543.5993 30.9676
14 A 566.3752 11.5348
15 A 571.1084 61.7363
16 A 637.8647 13.1503
17 A 664.7188 1.4261
18 A 736.1154 14.5180
19 A 767.8931 99.8141
20 A 792.8118 0.2370
21 A 852.5498 2.5265
22 A 882.1967 2.2444
23 A 959.2031 5.3851
24 A 965.7827 7.6580
25 A 996.4546 0.5398
26 A 1009.3611 4.7191
27 A 1028.8020 26.1867
28 A 1054.0183 11.5525
29 A 1062.9323 3.8189
30 A 1067.7449 29.3767
31 A 1135.5498 8.7372
32 A 1180.4804 0.4774
33 A 1203.3965 0.9050
34 A 1237.7378 14.7398
35 A 1275.3632 210.2725
36 A 1319.4031 71.5908
37 A 1331.4706 177.3765
38 A 1399.2111 50.6703
39 A 1415.2384 5.1242
40 A 1465.5493 12.5063
41 A 1475.7360 7.0831
42 A 1478.0897 239.2064
43 A 1484.0639 111.6165
44 A 1486.2448 13.2597
45 A 1515.7123 61.0170
46 A 1557.3818 517.2428
47 A 1619.1194 158.9541
48 A 1643.5205 16.6937
49 A 1692.2971 393.9900
50 A 3012.2969 38.1323
51 A 3046.3411 8.0052
52 A 3053.8610 23.1288
53 A 3109.8449 6.4870
54 A 3111.2272 22.7267
55 A 3124.6737 23.3502
56 A 3161.3429 6.4084
57 A 3170.5460 24.4194
58 A 3186.1303 29.8797
59 A 3243.0120 5.5761
60 A 3634.2857 77.6898
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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