WebMO Job Summary

199151: C9H8O4 aspirin (acetylsalicylic acid) 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C9H8O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -648.904881696 Hartree
ZPE 0.156287 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -648.736832 Hartree
Enthalpy -648.735887 Hartree
Free Energy -648.787863 Hartree
Cv 43.185 cal/mol-K
Entropy 109.392 cal/mol-K
Dipole Moment 2.1262 Debye
Server class (200219)
CPU time 30100.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -648.565266247  
1 -648.786754914  
2 -648.862498004  
3 -648.889125801  
4 -648.891940215  
5 -648.895054572  
6 -648.894225389  
7 -648.893552411  
8 -648.890407059  
9 -648.897053917  
10 -648.900659646  
11 -648.894648975  
12 -648.902152696  
13 -648.902799008  
14 -648.903569930  
15 -648.903477114  
16 -648.903971502  
17 -648.904279709  
18 -648.904506957  
19 -648.904628543  
20 -648.904729326  
21 -648.904825167  
22 -648.904873471  
23 -648.904878161  
24 -648.904880603  
25 -648.904881404  
26 -648.904881596  
27 -648.904881669  
28 -648.904881696  
29 -648.904881696  
30 -648.904881696  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.13555 0.03787787083
b 0.75492 0.02518142067
c 0.50083 0.01670589058

Partial Charges

Atom Symbol Charge
1 C -0.469511  
2 C 0.446175  
3 O -0.348513  
4 C -0.924496  
5 C 0.292461  
6 C -0.127374  
7 C -0.036528  
8 C -0.462708  
9 C 0.901644  
10 C 0.905042  
11 O -0.438283  
12 H 0.315573  
13 O -0.531698  
14 H 0.121516  
15 H 0.091676  
16 H 0.094841  
17 H 0.100065  
18 O -0.385993  
19 H 0.145728  
20 H 0.140665  
21 H 0.169719  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 26.3138 1.1652
2 A 75.7802 2.1805
3 A 82.5455 3.7896
4 A 97.6091 1.6615
5 A 104.3139 0.6043
6 A 139.1806 2.1943
7 A 231.1417 0.5851
8 A 273.5812 0.7412
9 A 313.2435 1.6926
10 A 358.6845 1.4289
11 A 425.4615 3.3157
12 A 434.0485 9.3746
13 A 519.2959 4.1398
14 A 529.8821 12.8708
15 A 560.4755 2.5504
16 A 578.6234 74.6380
17 A 589.1046 16.1674
18 A 646.1515 31.8916
19 A 668.9517 8.8570
20 A 717.3482 50.2566
21 A 743.3425 32.2620
22 A 775.5899 16.4079
23 A 812.4698 0.4813
24 A 837.4928 21.3259
25 A 892.0204 13.2946
26 A 926.7806 48.4598
27 A 976.3642 3.8012
28 A 1000.1481 0.0659
29 A 1019.2665 80.8026
30 A 1063.1829 12.5360
31 A 1065.0400 4.1444
32 A 1077.7543 196.2794
33 A 1151.7413 38.6542
34 A 1183.3271 147.9898
35 A 1199.6830 268.6170
36 A 1205.8546 324.8507
37 A 1238.9334 1.3896
38 A 1301.5414 6.7324
39 A 1329.1895 1.3103
40 A 1366.2376 84.9050
41 A 1397.6184 60.1795
42 A 1473.2439 15.0002
43 A 1476.4498 12.5625
44 A 1484.1926 11.6492
45 A 1518.9309 34.4336
46 A 1612.9159 16.1639
47 A 1644.1426 43.3321
48 A 1775.4470 420.1665
49 A 1820.9186 225.4420
50 A 3052.5350 1.8986
51 A 3114.5742 3.2097
52 A 3154.0124 6.2203
53 A 3172.6943 2.2462
54 A 3187.5233 10.4390
55 A 3198.1096 3.6564
56 A 3216.9966 1.6137
57 A 3764.0242 103.5963
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891