WebMO Job Summary

122261: C10H11O3N 4-oxo-4-(phenylamino)butanoic acid, 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 C10H11NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -668.36232601 Hartree
ZPE 0.198516 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -668.150681 Hartree
Enthalpy -668.149736 Hartree
Free Energy -668.207026 Hartree
Cv 48.063 cal/mol-K
Entropy 120.577 cal/mol-K
Dipole Moment 3.5551 Debye
Server class (123030)
CPU time 21459.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -668.339912399  
1 -668.360771326  
2 -668.361666059  
3 -668.361604587  
4 -668.361780398  
5 -668.361932220  
6 -668.361974913  
7 -668.362056596  
8 -668.362071005  
9 -668.362093266  
10 -668.362184046  
11 -668.362231169  
12 -668.362277054  
13 -668.362292650  
14 -668.362300148  
15 -668.362316881  
16 -668.362318977  
17 -668.362321484  
18 -668.362323547  
19 -668.362324696  
20 -668.362325861  
21 -668.362326010  
22 -668.362326010  
23 -668.362326010  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.62707 0.08762962276
b 0.22939 0.00765162678
c 0.21952 0.00732239902

Partial Charges

Atom Symbol Charge
1 C -0.617169  
2 C -0.147956  
3 C 0.347255  
4 O -0.402365  
5 H 0.303102  
6 O -0.445043  
7 H 0.172308  
8 H 0.147029  
9 C 0.753988  
10 N -0.351475  
11 C 0.701961  
12 C 0.107539  
13 C -0.372378  
14 C -0.100974  
15 C -0.128395  
16 C -0.471728  
17 H 0.069277  
18 H 0.085048  
19 H 0.084556  
20 H 0.088264  
21 H 0.149425  
22 H 0.215301  
23 O -0.472970  
24 H 0.167678  
25 H 0.117724  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 18.2592 1.1813
2 A 29.2103 0.3246
3 A 40.8104 1.0573
4 A 50.8715 4.2766
5 A 75.3054 0.1235
6 A 108.9330 4.0238
7 A 169.8614 2.7744
8 A 230.5781 7.3321
9 A 256.7537 1.0210
10 A 323.6732 3.8521
11 A 353.0474 2.3746
12 A 416.6744 0.0090
13 A 433.9406 7.5560
14 A 511.1121 20.5158
15 A 530.6308 22.8643
16 A 552.5218 53.9198
17 A 581.8834 35.1413
18 A 609.7652 59.2462
19 A 632.4318 14.4881
20 A 635.0425 3.5077
21 A 702.7018 33.1948
22 A 708.3873 31.2778
23 A 743.2085 5.5903
24 A 763.2768 53.7870
25 A 796.4241 3.0498
26 A 838.7489 0.0093
27 A 851.6091 1.8251
28 A 893.6209 17.3138
29 A 913.7031 5.6294
30 A 964.5198 28.5142
31 A 971.4709 0.1727
32 A 997.2531 0.7699
33 A 1017.1652 0.1867
34 A 1026.2984 39.5129
35 A 1048.7140 1.1257
36 A 1058.4843 3.3414
37 A 1111.6403 12.1514
38 A 1141.9737 136.0332
39 A 1183.6481 10.5439
40 A 1188.4031 53.8498
41 A 1204.6201 5.8969
42 A 1226.6936 131.1063
43 A 1257.9738 92.8999
44 A 1277.3500 10.4849
45 A 1325.1575 52.5870
46 A 1345.1638 74.7060
47 A 1354.5674 61.8154
48 A 1359.3392 13.3614
49 A 1394.0618 6.0468
50 A 1468.8576 50.2755
51 A 1472.5569 82.1886
52 A 1483.9446 19.7737
53 A 1531.1815 68.5786
54 A 1558.2117 335.9042
55 A 1633.6786 48.1933
56 A 1641.3530 47.6476
57 A 1742.8337 206.4699
58 A 1805.2232 400.9093
59 A 3031.8570 13.7787
60 A 3062.3543 9.1013
61 A 3069.3151 7.0937
62 A 3122.3775 5.8741
63 A 3146.4465 11.8569
64 A 3166.9812 0.1410
65 A 3176.0894 18.1390
66 A 3189.9812 14.8681
67 A 3242.7938 5.3371
68 A 3612.8778 19.9002
69 A 3751.9006 79.8463
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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