WebMO Job Summary

385235: 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) FREQ
Method B3LYP
Stoichiometry C9H11NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -479.724814572 Hartree
ZPE 0.181136 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.533424 Hartree
Enthalpy -479.532480 Hartree
Free Energy -479.580041 Hartree
Cv 38.496 cal/mol-K
Entropy 100.100 cal/mol-K
Dipole Moment 3.6023 Debye
Server class (386818)
CPU time 15413.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.724909740  
1 -479.725068174  
2 -479.724614545  
3 -479.724603475  
4 -479.724689527  
5 -479.724768766  
6 -479.724789078  
7 -479.724791379  
8 -479.724795316  
9 -479.724804413  
10 -479.724699283  
11 -479.724790500  
12 -479.724812993  
13 -479.724814460  
14 -479.724814572  
15 -479.724814572  
16 -479.724814572  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.14143 0.07143041604
b 0.75354 0.02513538883
c 0.62822 0.02095516359

Partial Charges

Atom Symbol Charge
1 C 0.441051  
2 N -0.328656  
3 C -0.688335  
4 C 1.424046  
5 C -0.855803  
6 C 0.029808  
7 C -0.196298  
8 C 0.152868  
9 H 0.090768  
10 H 0.084343  
11 H 0.084502  
12 H 0.082623  
13 C -0.387662  
14 H 0.118237  
15 H 0.125863  
16 H 0.148005  
17 O -0.450927  
18 C -0.506394  
19 H 0.149452  
20 H 0.150968  
21 H 0.108921  
22 H 0.222620  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -55.1693 10.2303
2 A 49.5305 2.3013
3 A 78.7850 3.3260
4 A 94.0570 3.7563
5 A 123.6846 0.3829
6 A 180.3448 3.8963
7 A 283.6565 3.6383
8 A 297.4477 0.3637
9 A 347.0064 1.0139
10 A 366.2094 60.2709
11 A 454.0277 2.5396
12 A 459.2402 5.0600
13 A 525.0495 2.7393
14 A 530.4467 12.3812
15 A 575.2890 4.4558
16 A 630.0443 0.1920
17 A 664.0021 2.6522
18 A 729.9184 7.2999
19 A 756.1987 43.8324
20 A 791.1787 2.7834
21 A 865.4752 2.3226
22 A 881.0480 1.5391
23 A 943.9850 0.7931
24 A 975.2515 3.5155
25 A 990.6976 0.0456
26 A 1007.9836 1.6901
27 A 1014.6138 13.7553
28 A 1052.6804 5.5362
29 A 1064.6287 2.5632
30 A 1066.8374 5.0744
31 A 1136.3631 6.3498
32 A 1185.1985 0.7809
33 A 1209.3078 0.5711
34 A 1235.8806 60.7519
35 A 1267.2220 93.3338
36 A 1309.8109 1.6375
37 A 1317.7049 2.7430
38 A 1398.1956 27.7723
39 A 1417.7147 1.1801
40 A 1472.4035 7.9647
41 A 1474.9078 9.7529
42 A 1482.5492 92.2019
43 A 1486.2748 5.0880
44 A 1498.8440 109.2475
45 A 1502.6628 41.8723
46 A 1528.3227 66.6555
47 A 1617.1050 1.6541
48 A 1642.9027 3.1616
49 A 1744.4191 238.6904
50 A 3025.8285 24.7749
51 A 3041.5503 10.6696
52 A 3074.3805 11.9391
53 A 3104.9903 17.7900
54 A 3110.6950 13.3124
55 A 3115.7814 6.8085
56 A 3157.9342 5.1736
57 A 3169.9850 6.7479
58 A 3179.9760 19.5844
59 A 3190.9734 10.3374
60 A 3610.3190 23.5966
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK.