WebMO Job Summary

262265: C7H6O4N(+1) ortho arenium nitration of benzoic acid 2 (H2O), 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)
Method B3LYP
Stoichiometry C7H6NO4(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -625.862446562 Hartree
ZPE 0.127534 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.724662 Hartree
Enthalpy -625.723718 Hartree
Free Energy -625.771846 Hartree
Cv 37.608 cal/mol-K
Entropy 101.295 cal/mol-K
Dipole Moment 10.4606 Debye
Server class (263210)
CPU time 24390.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.841167306  
1 -625.848104919  
2 -625.840083651  
3 -625.854629163  
4 -625.856378873  
5 -625.857505022  
6 -625.858038340  
7 -625.859078470  
8 -625.859450303  
9 -625.860374098  
10 -625.860990942  
11 -625.861633755  
12 -625.861725742  
13 -625.862210522  
14 -625.862307562  
15 -625.862392746  
16 -625.862432935  
17 -625.862448735  
18 -625.862445394  
19 -625.862444713  
20 -625.862449445  
21 -625.862446292  
22 -625.862446041  
23 -625.862449905  
24 -625.862446562  
25 -625.862446562  
26 -625.862446562  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.14215 0.03809802313
b 1.00869 0.03364627672
c 0.60997 0.02034640911

Partial Charges

Atom Symbol Charge
1 C -0.588512  
2 C 0.739725  
3 C -0.302111  
4 C 0.192072  
5 C -0.146866  
6 C 0.209470  
7 H 0.200721  
8 H 0.169038  
9 H 0.190800  
10 H 0.175890  
11 C 0.268601  
12 O -0.389176  
13 O -0.299025  
14 H 0.324451  
15 H 0.285409  
16 N 0.345122  
17 O -0.131876  
18 O -0.243734  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 43.3193 19.7656
2 A 67.8653 0.5811
3 A 88.9573 7.4258
4 A 146.3295 9.5960
5 A 201.9364 21.4349
6 A 235.8832 7.0406
7 A 280.2017 14.9876
8 A 316.1937 33.3339
9 A 357.2243 16.2224
10 A 402.5486 2.2845
11 A 475.0958 5.1398
12 A 523.7483 26.3963
13 A 593.0747 203.4143
14 A 610.4895 13.0352
15 A 660.1875 38.7957
16 A 682.6147 41.3673
17 A 731.3174 32.0661
18 A 750.3668 10.2966
19 A 788.0800 6.3202
20 A 833.3813 171.7154
21 A 860.8409 16.0245
22 A 933.7054 19.1407
23 A 942.4867 38.1616
24 A 1021.9830 10.6846
25 A 1036.8775 4.9592
26 A 1057.7442 37.7491
27 A 1067.1626 7.2446
28 A 1111.5956 1.9718
29 A 1167.1507 111.2661
30 A 1183.8392 6.8395
31 A 1202.0399 75.9736
32 A 1236.7889 85.0732
33 A 1300.2774 189.5572
34 A 1346.8822 770.6464
35 A 1363.4863 329.6144
36 A 1389.2853 24.4529
37 A 1439.0358 62.0732
38 A 1507.5746 230.7825
39 A 1560.3696 12.3000
40 A 1609.9923 765.0394
41 A 1633.7839 99.3409
42 A 1786.1288 418.3317
43 A 2954.0244 100.3518
44 A 3200.7454 0.7748
45 A 3210.7676 12.4491
46 A 3213.1909 10.8670
47 A 3226.1747 7.2415
48 A 3628.3705 368.2123
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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