WebMO Job Summary

556297: C8H9O2N phenacetin 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 C8H9NO2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -515.479979548 Hartree
ZPE 0.159407 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -515.311011 Hartree
Enthalpy -515.310066 Hartree
Free Energy -515.355935 Hartree
Cv 36.818 cal/mol-K
Entropy 96.538 cal/mol-K
Dipole Moment 2.1144 Debye
Server batch (569360)
CPU time 1752.8 sec

Geometry Sequence Energies

Step Energy  
0 -515.458997116  
1 -515.478745252  
2 -515.479464134  
3 -515.479970616  
4 -515.479979548  
5 -515.479979548  
6 -515.479979548  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.59210 0.11981955864
b 0.54317 0.01811820096
c 0.47322 0.01578492011

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -69.9701 0.1705
2 A" 50.9803 5.0546
3 A" 74.8037 5.6423
4 A' 155.1379 8.7351
5 A" 179.6176 0.0009
6 A' 314.9995 0.0383
7 A' 318.4923 0.7648
8 A" 341.4640 120.0369
9 A" 378.6838 1.8324
10 A" 422.7682 0.1497
11 A' 428.7925 8.5637
12 A' 507.6172 23.0543
13 A" 523.7312 79.0556
14 A" 530.8057 1.0404
15 A" 613.3896 7.8156
16 A' 634.9919 0.1976
17 A' 660.7954 0.0395
18 A" 712.8510 0.1740
19 A' 800.0711 12.9220
20 A" 817.1520 0.0023
21 A" 835.4748 58.1295
22 A' 868.6213 7.7281
23 A" 931.0184 0.0002
24 A" 958.8792 2.7352
25 A' 966.5862 3.6078
26 A' 1014.0520 30.0958
27 A' 1033.8685 4.1831
28 A" 1058.4290 4.4863
29 A' 1140.5402 28.2355
30 A' 1203.9462 47.7736
31 A' 1210.9359 140.6275
32 A' 1254.9451 19.6234
33 A' 1275.9742 207.9999
34 A' 1310.3873 42.3145
35 A' 1353.3350 86.1937
36 A' 1384.1777 13.3637
37 A' 1414.3389 19.6871
38 A' 1470.0342 30.8609
39 A' 1502.2694 18.1084
40 A" 1513.7297 8.5433
41 A' 1564.6041 350.5097
42 A' 1579.8301 256.5839
43 A' 1660.1444 7.3339
44 A' 1681.4999 7.4806
45 A' 1790.9483 213.6483
46 A' 3052.8950 7.2664
47 A" 3111.7753 13.4030
48 A' 3167.6750 40.0259
49 A' 3169.7032 0.7466
50 A' 3179.4138 5.7777
51 A' 3217.8628 7.5285
52 A' 3272.7660 4.2276
53 A' 3601.7550 14.3268
54 A' 3752.1825 46.2890
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS.