WebMO Job Summary

385259: C7H13O2N TS2, 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 -479.905073126 Hartree
ZPE 0.195288 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.698485 Hartree
Enthalpy -479.697541 Hartree
Free Energy -479.747618 Hartree
Cv 39.906 cal/mol-K
Entropy 105.396 cal/mol-K
Dipole Moment 1.2374 Debye
Server class (386842)
CPU time 11880.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.886597601  
1 -479.903044026  
2 -479.903204974  
3 -479.904904755  
4 -479.905094812  
5 -479.905024943  
6 -479.905038549  
7 -479.905070532  
8 -479.905070048  
9 -479.905064166  
10 -479.905071399  
11 -479.904224943  
12 -479.904968191  
13 -479.905063279  
14 -479.905072757  
15 -479.905073047  
16 -479.905073126  
17 -479.905073126  
18 -479.905073126  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.91990 0.13075378968
b 0.45585 0.01520551928
c 0.44681 0.01490397734

Partial Charges

Atom Symbol Charge
1 C -0.256871  
2 N -0.066416  
3 C -0.262302  
4 C -0.037689  
5 C 0.549491  
6 O -0.473816  
7 O -0.425927  
8 C 0.165691  
9 C -0.490203  
10 H 0.126856  
11 H 0.124009  
12 H 0.124009  
13 H 0.128126  
14 H 0.128133  
15 H 0.103718  
16 H 0.119742  
17 C -0.256872  
18 H 0.109928  
19 H 0.125410  
20 H 0.114840  
21 H 0.114822  
22 H 0.125400  
23 H 0.109921  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -85.7358 0.5032
2 A 40.1809 0.6904
3 A 74.1151 1.7690
4 A 90.3705 1.8572
5 A 97.6691 0.0389
6 A 182.4763 1.9723
7 A 197.7437 1.3818
8 A 236.9341 0.1833
9 A 254.3926 2.0398
10 A 265.5558 0.8612
11 A 279.3241 1.2242
12 A 338.4772 12.7090
13 A 383.3870 2.8863
14 A 424.1201 0.4902
15 A 451.9660 0.5353
16 A 509.6378 8.0236
17 A 745.6585 10.9788
18 A 758.1610 11.7049
19 A 813.1937 0.1851
20 A 864.0022 4.6642
21 A 901.0851 11.3762
22 A 919.1300 6.0211
23 A 991.2671 9.1205
24 A 995.4809 30.2539
25 A 1039.3456 6.9072
26 A 1050.9071 21.6346
27 A 1058.9195 228.0672
28 A 1114.6649 5.2916
29 A 1135.9738 5.7162
30 A 1170.3172 216.7664
31 A 1178.0030 3.0184
32 A 1194.5389 238.6855
33 A 1198.0872 15.8601
34 A 1296.1038 0.9263
35 A 1297.4750 68.5899
36 A 1323.8951 171.2090
37 A 1331.8001 2.2724
38 A 1399.5934 3.6747
39 A 1425.4767 5.3819
40 A 1438.9543 0.1103
41 A 1465.1145 5.6008
42 A 1483.9434 10.2503
43 A 1487.3811 7.1325
44 A 1493.3393 1.9081
45 A 1496.0449 19.1662
46 A 1498.4597 2.7289
47 A 1510.0886 10.7747
48 A 1517.3048 6.9307
49 A 1707.1072 215.8745
50 A 1758.9749 207.6554
51 A 2928.6422 39.8364
52 A 2935.3861 133.5992
53 A 3035.4563 19.6238
54 A 3049.0301 16.3185
55 A 3050.2149 23.2148
56 A 3064.2240 15.3554
57 A 3065.4608 34.1344
58 A 3082.5157 1.7612
59 A 3099.6442 25.2126
60 A 3108.4186 12.1137
61 A 3110.1767 25.7775
62 A 3110.7603 36.7705
63 A 3195.4645 1.7535
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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