WebMO Job Summary

556316: C8H8O2N(-1) phenacetin ethyl iodide TS, Transition State Optimization & - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/gen OPT=(TS,NoEigenTest,calcFC) Geom=Connectivity FREQ
Stoichiometry C10H13INO2(1-)
Symmetry C1
RB3LYP Energy -7513.8522401 Hartree
ZPE 0.210839 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7513.625567 Hartree
Enthalpy -7513.624623 Hartree
Free Energy -7513.690865 Hartree
Cv 55.133 cal/mol-K
Entropy 139.418 cal/mol-K
Dipole Moment 4.4807 Debye
Server batch (569379)
CPU time 56997.5 sec

Geometry Sequence Energies

Step Energy  
0 -7513.84124710  
1 -7513.84604974  
2 -7513.84850130  
3 -7513.84991838  
4 -7513.85084194  
5 -7513.85157051  
6 -7513.85199307  
7 -7513.85169844  
8 -7513.85214477  
9 -7513.85222511  
10 -7513.85220573  
11 -7513.85174341  
12 -7513.85181231  
13 -7513.85215688  
14 -7513.85217237  
15 -7513.85223023  
16 -7513.85224032  
17 -7513.85213038  
18 -7513.85222782  
19 -7513.85221414  
20 -7513.85223971  
21 -7513.85221670  
22 -7513.85222639  
23 -7513.85218762  
24 -7513.85223798  
25 -7513.85223995  
26 -7513.85224009  
27 -7513.85214066  
28 -7513.85222393  
29 -7513.85208553  
30 -7513.85223084  
31 -7513.85221670  
32 -7513.85223927  
33 -7513.85221192  
34 -7513.85223786  
35 -7513.85223172  
36 -7513.85223698  
37 -7513.85223600  
38 -7513.85216711  
39 -7513.85223439  
40 -7513.85223583  
41 -7513.85224000  
42 -7513.85094415  
43 -7513.85187772  
44 -7513.85212284  
45 -7513.85221024  
46 -7513.85222937  
47 -7513.85223742  
48 -7513.85223998  
49 -7513.85215404  
50 -7513.85223203  
51 -7513.85223738  
52 -7513.85224002  
53 -7513.85224009  
54 -7513.85224009  
55 -7513.85224010  
56 -7513.85224010  
57 -7513.85224010  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.30499 0.04352978086
b 0.09881 0.00329594682
c 0.09202 0.00306945680

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -294.7293 1177.1238
2 A 5.9092 0.0961
3 A 26.3470 2.2790
4 A 27.8761 7.2970
5 A 43.7007 3.2727
6 A 64.4389 1.5225
7 A 93.9046 0.2609
8 A 96.2771 0.6259
9 A 158.4931 2.6195
10 A 160.6072 0.6659
11 A 182.4690 6.4839
12 A 184.5749 0.9612
13 A 216.5238 2.5008
14 A 263.9780 21.0414
15 A 336.2554 9.5102
16 A 340.6819 13.3443
17 A 362.5820 3.3115
18 A 424.1819 0.3523
19 A 497.0148 67.1022
20 A 509.3187 38.5958
21 A 515.6151 0.0101
22 A 521.1187 61.4853
23 A 626.3498 5.8630
24 A 629.2213 14.7188
25 A 654.7549 0.9139
26 A 712.5107 0.6731
27 A 791.6244 8.9109
28 A 813.3047 26.3204
29 A 815.3757 3.4710
30 A 843.7231 49.6939
31 A 853.5441 2.2405
32 A 856.9585 1.9047
33 A 906.4799 0.0824
34 A 938.4779 26.0375
35 A 961.8941 1.3421
36 A 962.9508 10.0774
37 A 999.1563 170.7832
38 A 1006.5937 141.8059
39 A 1014.6536 20.9695
40 A 1045.2815 6.0810
41 A 1081.4813 120.4652
42 A 1123.4090 22.2237
43 A 1184.5883 66.1380
44 A 1214.1062 0.4430
45 A 1228.2350 10.2859
46 A 1255.9534 35.2204
47 A 1283.7012 40.2575
48 A 1332.2226 125.4758
49 A 1377.3741 585.3364
50 A 1384.6754 5.6725
51 A 1392.8279 10.3856
52 A 1449.4277 23.4535
53 A 1466.3469 5.4036
54 A 1468.1473 6.2661
55 A 1487.1736 7.2465
56 A 1490.5456 14.1635
57 A 1491.9998 16.6990
58 A 1528.4845 818.3482
59 A 1533.9977 51.6285
60 A 1598.1627 287.1390
61 A 1636.3405 352.0973
62 A 1737.3227 365.2894
63 A 3026.6542 46.0612
64 A 3032.3534 31.2557
65 A 3097.2383 17.9003
66 A 3097.3202 38.2017
67 A 3100.0736 51.7997
68 A 3100.2416 1.9841
69 A 3117.1320 20.9533
70 A 3157.1402 27.5371
71 A 3169.9380 21.3694
72 A 3217.7494 2.0528
73 A 3238.5923 10.0401
74 A 3355.7497 0.6080
75 A 3626.0625 14.1800
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.