WebMO Job Summary

395171: C11H12O5 dicarboxylic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C11H12O5
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -802.804393002 Hartree
ZPE 0.219687 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -802.569751 Hartree
Enthalpy -802.568807 Hartree
Free Energy -802.630169 Hartree
Cv 55.589 cal/mol-K
Entropy 129.148 cal/mol-K
Dipole Moment 3.4442 Debye
Server class (396744)
CPU time 79542.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -802.365548537  
1 -802.491099424  
2 -802.645470663  
3 -802.697423911  
4 -802.739172943  
5 -802.766938283  
6 -802.780117569  
7 -802.786954172  
8 -802.793765339  
9 -802.787389905  
10 -802.796989670  
11 -802.798308705  
12 -802.798732692  
13 -802.798521659  
14 -802.799128576  
15 -802.799632703  
16 -802.799794157  
17 -802.800903089  
18 -802.801814966  
19 -802.802959106  
20 -802.803442668  
21 -802.803856109  
22 -802.804083865  
23 -802.804182037  
24 -802.804220463  
25 -802.804241250  
26 -802.804284416  
27 -802.804315851  
28 -802.804339043  
29 -802.804365862  
30 -802.804370438  
31 -802.804380357  
32 -802.804390522  
33 -802.804392281  
34 -802.804392903  
35 -802.804393002  
36 -802.804393002  
37 -802.804393002  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.00105 0.03339143375
b 0.27033 0.00901723819
c 0.23421 0.00781240467

Partial Charges

Atom Symbol Charge
1 C -0.496990  
2 C -0.083536  
3 C -0.111745  
4 C 0.332260  
5 O -0.371907  
6 H 0.304719  
7 O -0.419627  
8 C 0.502998  
9 O -0.388439  
10 H 0.312099  
11 O -0.491034  
12 H 0.139954  
13 H 0.139822  
14 H 0.159033  
15 C 0.931812  
16 C -0.274091  
17 C -0.276960  
18 C -0.022476  
19 C -0.254166  
20 C -0.035895  
21 H 0.116119  
22 H 0.084441  
23 H 0.081839  
24 H 0.082476  
25 H 0.077840  
26 O -0.432680  
27 H 0.315583  
28 H 0.078551  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 16.3362 0.6314
2 A 25.5607 0.4586
3 A 32.5755 2.0539
4 A 53.5517 0.3584
5 A 75.6924 0.2652
6 A 104.6787 1.7903
7 A 154.0414 1.4511
8 A 163.2299 3.1805
9 A 210.0647 2.1496
10 A 241.5727 1.6682
11 A 249.3794 3.3030
12 A 289.2210 2.3384
13 A 389.1054 4.5687
14 A 393.8253 1.6970
15 A 414.7512 0.1513
16 A 470.2167 9.3138
17 A 490.7752 1.8970
18 A 535.4664 33.2749
19 A 538.5368 14.8246
20 A 565.3519 44.5771
21 A 611.3203 93.5941
22 A 627.9799 66.0740
23 A 636.6000 7.8776
24 A 639.2215 70.9223
25 A 659.1915 43.7685
26 A 713.0043 41.0344
27 A 737.8156 60.5867
28 A 754.8768 13.9725
29 A 782.0181 16.3992
30 A 807.1199 4.0514
31 A 840.1406 7.1414
32 A 857.3486 0.2069
33 A 919.8991 2.0641
34 A 930.7782 2.0914
35 A 980.1829 4.2722
36 A 982.5558 1.7195
37 A 1000.4870 0.4821
38 A 1020.0828 1.6616
39 A 1026.8219 13.2314
40 A 1048.9232 10.3900
41 A 1055.8903 23.3671
42 A 1083.2156 72.5179
43 A 1112.0830 33.0631
44 A 1140.7577 195.7707
45 A 1169.9865 239.6164
46 A 1182.3319 2.1140
47 A 1197.8248 9.2188
48 A 1210.2346 20.7256
49 A 1226.1287 106.1295
50 A 1264.5856 22.8586
51 A 1278.7905 5.6492
52 A 1321.3934 4.6498
53 A 1337.3039 1.5471
54 A 1347.4832 7.6490
55 A 1362.7852 20.5136
56 A 1367.9959 71.9286
57 A 1373.7295 32.0063
58 A 1404.0147 62.4754
59 A 1449.6345 77.8608
60 A 1476.1098 7.2131
61 A 1487.3633 7.5400
62 A 1531.2300 8.4391
63 A 1624.0969 0.7235
64 A 1643.3734 4.3847
65 A 1790.1785 283.1831
66 A 1810.8621 332.3205
67 A 2939.8615 42.1805
68 A 3049.8619 1.8700
69 A 3057.5950 6.8963
70 A 3096.2833 5.4604
71 A 3144.0596 10.5023
72 A 3160.6893 0.4432
73 A 3170.8907 21.5495
74 A 3183.5556 20.1130
75 A 3200.8552 3.4356
76 A 3700.6014 408.4321
77 A 3741.3388 88.4365
78 A 3746.2977 78.9132
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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