WebMO Job Summary

379052: C14H14O3 (S)-Naproxen, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H14O3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -767.610571006 Hartree
ZPE 0.252140 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -767.343174 Hartree
Enthalpy -767.342230 Hartree
Free Energy -767.401997 Hartree
Cv 58.509 cal/mol-K
Entropy 125.790 cal/mol-K
Dipole Moment 3.0098 Debye
Server batch (390236)
CPU time 16762.1 sec

Geometry Sequence Energies

Step Energy  
0 -767.229889177  
1 -767.416197650  
2 -767.533275594  
3 -767.580333651  
4 -767.594761137  
5 -767.599408276  
6 -767.599426945  
7 -767.600159318  
8 -767.603226118  
9 -767.603535197  
10 -767.604491132  
11 -767.605149214  
12 -767.605818481  
13 -767.606325385  
14 -767.607062718  
15 -767.607708392  
16 -767.608092486  
17 -767.609704655  
18 -767.610302692  
19 -767.610531936  
20 -767.610557378  
21 -767.610565899  
22 -767.610567871  
23 -767.610568984  
24 -767.610569971  
25 -767.610570824  
26 -767.610571006  
27 -767.610571006  
28 -767.610571006  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.44195 0.04809827471
b 0.19574 0.00652918360
c 0.18908 0.00630702991

Partial Charges

Atom Symbol Charge
1 C -0.240387  
2 C 0.158121  
3 C -0.184627  
4 C -0.195620  
5 C 0.146150  
6 C 0.146895  
7 C -0.267571  
8 H 0.125106  
9 C -0.203662  
10 C -0.195114  
11 C 0.381733  
12 C -0.262380  
13 H 0.136524  
14 O -0.510060  
15 C -0.214802  
16 H 0.171122  
17 H 0.152022  
18 H 0.151867  
19 H 0.133407  
20 H 0.131975  
21 H 0.132407  
22 H 0.152701  
23 C 0.589527  
24 O -0.569675  
25 H 0.407210  
26 O -0.468470  
27 C -0.438056  
28 H 0.152541  
29 H 0.151040  
30 H 0.172634  
31 H 0.157441  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 31.3714 0.1943
2 A 38.3887 1.7126
3 A 54.2973 1.2910
4 A 78.6236 2.7858
5 A 118.6453 0.6998
6 A 142.2386 0.8311
7 A 186.1054 1.0255
8 A 191.4355 0.2441
9 A 221.3585 0.2332
10 A 233.7643 2.2848
11 A 242.4323 0.7374
12 A 278.7268 0.3362
13 A 295.9863 2.4410
14 A 337.5388 0.5875
15 A 394.2303 2.0005
16 A 416.6745 0.3074
17 A 424.3615 2.6859
18 A 466.8553 6.6735
19 A 488.9939 5.9402
20 A 529.9285 5.0832
21 A 542.1279 7.5976
22 A 582.1444 31.7083
23 A 604.5045 17.7532
24 A 638.2936 40.2821
25 A 654.1891 28.9136
26 A 684.1975 21.6132
27 A 701.9923 18.2521
28 A 752.7745 33.3521
29 A 767.5453 3.0459
30 A 799.8400 14.4528
31 A 812.9195 10.0706
32 A 818.8273 22.5019
33 A 837.6966 4.0945
34 A 861.2203 3.3063
35 A 890.0723 32.8078
36 A 904.7299 13.9017
37 A 937.7226 7.4549
38 A 951.0448 1.0794
39 A 977.1054 0.8939
40 A 981.3346 0.4583
41 A 1011.9858 1.0844
42 A 1080.4939 48.6704
43 A 1098.7693 23.5714
44 A 1103.3017 53.7775
45 A 1171.2916 41.5011
46 A 1181.3860 202.7617
47 A 1184.4255 0.9673
48 A 1193.3542 28.3216
49 A 1200.2895 34.0005
50 A 1207.2141 77.8414
51 A 1219.0497 4.3219
52 A 1277.7406 39.0260
53 A 1295.6726 8.2193
54 A 1304.9152 2.8065
55 A 1317.4035 328.6485
56 A 1330.9436 5.0778
57 A 1392.2157 5.3012
58 A 1412.8466 51.5022
59 A 1414.1704 9.2185
60 A 1429.9924 11.4507
61 A 1437.0762 7.8722
62 A 1466.3345 4.6932
63 A 1501.2132 19.9935
64 A 1520.9044 6.9549
65 A 1522.8096 5.2018
66 A 1527.1178 7.7769
67 A 1532.5746 61.8421
68 A 1538.9285 0.8266
69 A 1560.7269 65.5711
70 A 1620.4554 4.2448
71 A 1666.0308 97.0299
72 A 1690.7853 61.4316
73 A 1834.5896 244.6536
74 A 3024.8319 74.8723
75 A 3062.9826 28.7155
76 A 3083.5202 8.5229
77 A 3083.8350 45.1006
78 A 3130.8963 32.1117
79 A 3151.8598 13.2557
80 A 3156.2519 29.9912
81 A 3172.7207 12.3969
82 A 3183.8502 21.5366
83 A 3184.3426 1.2168
84 A 3205.1179 6.3432
85 A 3208.5836 9.6672
86 A 3230.1971 14.1970
87 A 3678.5651 48.8535
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980)