WebMO Job Summary

556295: C10H13O2N ethyl phenacetin ether isomer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H13NO2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -594.105843928 Hartree
ZPE 0.216620 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -593.876872 Hartree
Enthalpy -593.875928 Hartree
Free Energy -593.928813 Hartree
Cv 46.235 cal/mol-K
Entropy 111.305 cal/mol-K
Dipole Moment 2.2535 Debye
Server batch (569358)
CPU time 3507.8 sec

Geometry Sequence Energies

Step Energy  
0 -594.049216776  
1 -594.087850365  
2 -594.073084205  
3 -594.105326570  
4 -594.105798936  
5 -594.105840457  
6 -594.105841052  
7 -594.105843928  
8 -594.105843928  
9 -594.105843928  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.86678 0.09562548768
b 0.30554 0.01019171736
c 0.27756 0.00925840503

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -70.8482 0.1106
2 A" 40.9262 0.6304
3 A" 52.4255 10.2486
4 A" 84.6724 0.5490
5 A' 107.2626 4.3153
6 A" 113.6193 0.9282
7 A" 186.1520 0.8779
8 A' 189.0832 2.3124
9 A" 259.9611 0.7363
10 A' 273.6983 0.9098
11 A' 328.7331 1.8963
12 A" 382.1145 1.3216
13 A' 386.8723 0.8343
14 A" 424.6702 0.0901
15 A' 452.2066 1.7904
16 A" 523.3765 72.4523
17 A" 534.5288 3.1383
18 A' 552.3432 23.5485
19 A" 613.7957 7.4249
20 A' 645.6674 2.8861
21 A' 656.9968 0.3726
22 A" 717.4095 0.2257
23 A' 795.9683 13.9304
24 A" 819.6371 1.5777
25 A" 834.5778 40.5170
26 A" 855.2642 18.3761
27 A' 859.9896 1.4602
28 A" 934.5684 0.0930
29 A' 945.4070 19.4399
30 A" 965.7116 1.8199
31 A' 967.3592 6.1411
32 A' 1013.9178 28.7814
33 A' 1034.5750 6.5811
34 A" 1058.2539 4.4125
35 A' 1079.7913 64.8643
36 A' 1148.1700 3.3833
37 A' 1156.2795 33.7151
38 A" 1196.0813 4.1652
39 A' 1209.1486 17.4876
40 A' 1255.6099 29.1454
41 A' 1276.0157 365.2792
42 A' 1292.9374 205.8471
43 A" 1315.1477 0.3021
44 A' 1344.5826 13.6864
45 A' 1368.8046 39.2426
46 A' 1414.1787 20.0613
47 A' 1421.6212 10.9016
48 A' 1451.1324 55.1520
49 A' 1456.7420 44.5360
50 A' 1501.6191 20.8715
51 A" 1513.7574 8.4050
52 A" 1514.9211 5.1232
53 A' 1530.7997 6.9996
54 A' 1549.4571 139.1101
55 A' 1566.4740 13.5114
56 A' 1573.0259 496.4444
57 A' 1647.8567 18.0055
58 A' 1679.3256 12.1553
59 A' 1791.1617 211.3332
60 A' 3011.5636 32.0168
61 A" 3047.7637 39.6293
62 A' 3052.6619 7.6700
63 A' 3062.1892 21.4925
64 A" 3111.4619 13.5847
65 A' 3133.6780 24.6417
66 A" 3139.7077 28.9329
67 A' 3166.6564 21.9871
68 A' 3179.4065 5.9605
69 A' 3214.8744 7.7302
70 A' 3224.4530 12.3378
71 A' 3271.5700 3.7632
72 A' 3602.6779 14.1716
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978