WebMO Job Summary

385258: C7H13O2N TS1, 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 C7H13NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -479.899106665 Hartree
ZPE 0.195268 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.692461 Hartree
Enthalpy -479.691516 Hartree
Free Energy -479.741830 Hartree
Cv 40.012 cal/mol-K
Entropy 105.893 cal/mol-K
Dipole Moment 2.4657 Debye
Server class (386841)
CPU time 12016.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.885358157  
1 -479.897075406  
2 -479.897289272  
3 -479.897205291  
4 -479.898865567  
5 -479.899022049  
6 -479.898734037  
7 -479.896468861  
8 -479.898664196  
9 -479.898708579  
10 -479.899092271  
11 -479.899094206  
12 -479.899096760  
13 -479.899106517  
14 -479.899106611  
15 -479.899106665  
16 -479.899106665  
17 -479.899106665  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.26471 0.10889900372
b 0.49374 0.01646939364
c 0.47204 0.01574555955

Partial Charges

Atom Symbol Charge
1 C -0.255928  
2 N -0.117347  
3 C -0.235669  
4 C 0.164598  
5 C 0.375982  
6 O -0.468224  
7 O -0.431598  
8 C 0.163086  
9 C -0.488639  
10 H 0.127545  
11 H 0.123988  
12 H 0.123988  
13 H 0.128754  
14 H 0.128755  
15 H 0.100382  
16 H 0.123797  
17 C -0.255926  
18 H 0.105861  
19 H 0.126844  
20 H 0.113520  
21 H 0.113522  
22 H 0.126845  
23 H 0.105866  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -230.4556 0.3023
2 A 39.3795 0.1116
3 A 73.0446 1.2805
4 A 90.7544 0.9040
5 A 96.0671 0.0005
6 A 170.0931 1.9482
7 A 196.1744 0.3915
8 A 244.7035 0.2637
9 A 250.6652 3.0810
10 A 253.4073 0.3442
11 A 263.1318 0.5945
12 A 346.7268 15.5012
13 A 379.2357 2.0471
14 A 400.8303 1.2399
15 A 455.0273 0.7460
16 A 510.5632 11.9723
17 A 751.2229 11.0479
18 A 754.0410 6.2465
19 A 813.3429 0.2463
20 A 845.4520 18.9537
21 A 888.2092 1.0330
22 A 913.5794 4.6477
23 A 990.0098 6.8537
24 A 995.9590 45.7749
25 A 1046.0448 17.8936
26 A 1060.6025 15.9729
27 A 1072.7648 237.2470
28 A 1110.0787 3.0668
29 A 1135.9455 7.7381
30 A 1175.4755 6.8346
31 A 1178.0391 3.0933
32 A 1189.7889 364.6616
33 A 1214.7571 16.8075
34 A 1296.3701 0.9415
35 A 1299.2843 70.8215
36 A 1317.3651 186.6152
37 A 1352.3662 3.9578
38 A 1399.4844 3.0128
39 A 1425.6354 6.0603
40 A 1443.0622 0.1074
41 A 1468.4515 1.5651
42 A 1481.6761 8.6869
43 A 1487.5682 7.3439
44 A 1494.6182 28.4270
45 A 1497.0062 4.7239
46 A 1498.5116 2.9240
47 A 1513.0646 6.2296
48 A 1517.3591 5.4293
49 A 1676.4541 196.6196
50 A 1759.8733 227.6526
51 A 2933.5148 43.4889
52 A 2938.8289 107.9313
53 A 3035.4347 19.3568
54 A 3050.7516 14.0259
55 A 3055.2791 16.2572
56 A 3056.0604 57.2251
57 A 3082.9642 1.3860
58 A 3099.7326 25.1372
59 A 3100.8079 13.0841
60 A 3102.5864 30.3634
61 A 3110.7640 36.4928
62 A 3131.5771 7.5997
63 A 3181.2606 4.8433
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE.