WebMO Job Summary

385237: C9H11ON 2-methylacetanilide, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC,AddRedundant) FREQ
Method B3LYP
Stoichiometry C9H11NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -479.715978075 Hartree
ZPE 0.181998 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.524009 Hartree
Enthalpy -479.523064 Hartree
Free Energy -479.570600 Hartree
Cv 38.075 cal/mol-K
Entropy 100.047 cal/mol-K
Dipole Moment 3.1310 Debye
Server class (386820)
CPU time 5650.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.715978098  
1 -479.715977996  
2 -479.715977508  
3 -479.715978075  
4 -479.715978075  
5 -479.715978075  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.28678 0.07627877016
b 0.73437 0.02449594646
c 0.55966 0.01866824815

Partial Charges

Atom Symbol Charge
1 C 0.634304  
2 N -0.366333  
3 C -0.303295  
4 C 1.107360  
5 C -0.234070  
6 C -0.098348  
7 C -0.091060  
8 C -0.320600  
9 H 0.060592  
10 H 0.082452  
11 H 0.082846  
12 H 0.079347  
13 C -0.544489  
14 H 0.105689  
15 H 0.147491  
16 H 0.147491  
17 O -0.480667  
18 C -0.612638  
19 H 0.149535  
20 H 0.149535  
21 H 0.106137  
22 H 0.198721  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -89.9029 7.1826
2 A" 15.8647 0.7089
3 A" 84.5709 1.1402
4 A" 167.7498 0.7736
5 A' 182.0920 6.2628
6 A" 195.5223 0.0224
7 A" 267.0447 2.1062
8 A' 275.4332 0.1861
9 A' 332.5576 0.6428
10 A' 448.4025 0.0075
11 A" 461.7982 4.7011
12 A' 525.3744 11.4220
13 A" 538.4538 9.9054
14 A" 565.3158 27.3272
15 A' 592.5126 10.8116
16 A" 620.5391 3.0779
17 A' 668.9374 0.2092
18 A" 719.5209 12.1013
19 A' 749.0221 0.1994
20 A" 758.8587 64.5670
21 A" 854.2568 0.9960
22 A' 863.3462 0.9181
23 A" 940.7787 1.3086
24 A' 956.4994 5.4241
25 A" 975.4543 0.0237
26 A' 1017.2945 12.4500
27 A' 1021.2615 8.8439
28 A" 1049.3709 5.3434
29 A" 1064.2569 2.1457
30 A' 1093.3213 5.1758
31 A' 1153.2829 14.4664
32 A' 1190.5898 4.8186
33 A' 1200.6747 9.7166
34 A' 1222.2471 1.1951
35 A' 1266.2877 147.6000
36 A' 1319.8851 2.7136
37 A' 1332.5856 190.9424
38 A' 1400.0072 38.2310
39 A' 1430.1733 4.4661
40 A' 1462.6365 0.8074
41 A" 1471.6321 6.6903
42 A" 1483.4397 8.1305
43 A' 1484.3065 60.0568
44 A' 1490.4273 14.5798
45 A' 1522.8493 246.2171
46 A' 1569.3962 147.8052
47 A' 1627.1301 20.6582
48 A' 1642.5863 27.4486
49 A' 1764.9630 286.5525
50 A' 3041.1777 10.3916
51 A' 3052.0068 27.2463
52 A' 3111.0811 17.0995
53 A" 3113.8926 3.7544
54 A' 3115.9987 11.1084
55 A" 3126.0681 7.0168
56 A' 3138.4289 16.8975
57 A' 3162.2419 4.4373
58 A' 3175.5503 16.1432
59 A' 3190.3299 15.0976
60 A' 3620.4598 14.8940
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME