WebMO Job Summary

33031: C8H9O2N acetaminophen, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Method B3LYP
Stoichiometry C8H9NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -515.66472079 Hartree
ZPE 0.158310 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -515.495887 Hartree
Enthalpy -515.494943 Hartree
Free Energy -515.545040 Hartree
Cv 38.851 cal/mol-K
Entropy 105.439 cal/mol-K
Dipole Moment 3.3801 Debye
Server class (33300)
CPU time 16038.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -515.651714788  
1 -515.661529001  
2 -515.663392526  
3 -515.663511147  
4 -515.664081669  
5 -515.664175127  
6 -515.664320789  
7 -515.664344915  
8 -515.664399424  
9 -515.664588453  
10 -515.664627153  
11 -515.664696581  
12 -515.664712309  
13 -515.664715654  
14 -515.664717937  
15 -515.664718480  
16 -515.664718652  
17 -515.664718973  
18 -515.664719306  
19 -515.664719683  
20 -515.664720067  
21 -515.664720418  
22 -515.664720733  
23 -515.664720790  
24 -515.664720790  
25 -515.664720790  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.63193 0.12114814443
b 0.54394 0.01814388539
c 0.47447 0.01582661562

Partial Charges

Atom Symbol Charge
1 C -0.640654  
2 C 0.711362  
3 O -0.589924  
4 N -0.371721  
5 C 0.790189  
6 C -0.007899  
7 C -0.271629  
8 C 0.085487  
9 O -0.491762  
10 H 0.309034  
11 C 0.062711  
12 C -0.770942  
13 H 0.110701  
14 H 0.112358  
15 H 0.107140  
16 H 0.148938  
17 H 0.262735  
18 H 0.152741  
19 H 0.138530  
20 H 0.152602  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 10.6681 16.2933
2 A 32.1381 3.2866
3 A 69.2488 3.7393
4 A 154.2272 15.8152
5 A 181.1356 0.1082
6 A 314.2398 0.3026
7 A 322.0734 165.1700
8 A 333.0497 1.4582
9 A 375.7486 1.1780
10 A 422.4661 1.2600
11 A 433.1514 13.8248
12 A 510.7037 40.9368
13 A 522.7779 54.0997
14 A 550.5754 77.2181
15 A 627.9931 2.1264
16 A 633.8438 10.7898
17 A 658.4563 0.1667
18 A 715.3599 0.0019
19 A 801.7803 42.3312
20 A 816.0935 0.3816
21 A 844.2548 111.1472
22 A 865.2352 8.4210
23 A 946.7550 0.8973
24 A 963.6277 1.2305
25 A 966.0828 1.0819
26 A 1024.3695 17.8844
27 A 1029.4163 16.0025
28 A 1052.7822 11.9943
29 A 1130.4933 48.7049
30 A 1184.4397 291.8101
31 A 1193.7394 20.3936
32 A 1236.2961 2.3617
33 A 1257.7647 417.4297
34 A 1281.9761 7.3150
35 A 1340.1625 161.9303
36 A 1363.5257 29.8884
37 A 1399.0632 46.0833
38 A 1452.3648 56.5377
39 A 1462.0568 12.3613
40 A 1482.7935 22.8724
41 A 1536.5761 709.0500
42 A 1561.8097 337.1527
43 A 1637.8492 49.3583
44 A 1649.8767 31.1266
45 A 1680.7719 431.0611
46 A 3045.5582 9.9370
47 A 3108.8520 6.9420
48 A 3123.4556 24.4287
49 A 3163.4083 26.4464
50 A 3165.5325 4.1753
51 A 3189.1532 9.3961
52 A 3243.9369 4.7712
53 A 3611.1393 60.0909
54 A 3809.3830 138.7149
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST