WebMO Job Summary

262263: C7H6O4N(+1) ortho arenium nitration of benzoic acid 3 (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 -625.872041905 Hartree
ZPE 0.127318 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.734375 Hartree
Enthalpy -625.733431 Hartree
Free Energy -625.781965 Hartree
Cv 37.848 cal/mol-K
Entropy 102.148 cal/mol-K
Dipole Moment 10.9298 Debye
Server class (263208)
CPU time 14620.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.868918164  
1 -625.863355243  
2 -625.869881259  
3 -625.870669655  
4 -625.871569729  
5 -625.871858110  
6 -625.871960915  
7 -625.872012196  
8 -625.872024569  
9 -625.872033538  
10 -625.872039514  
11 -625.872040982  
12 -625.872041905  
13 -625.872041905  
14 -625.872041905  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.15701 0.03859369938
b 1.04087 0.03471968598
c 0.61530 0.02052419878

Partial Charges

Atom Symbol Charge
1 C -0.568115  
2 C 0.922434  
3 C -0.501487  
4 C 0.105628  
5 C -0.171430  
6 C 0.185688  
7 H 0.201299  
8 H 0.169890  
9 H 0.191236  
10 H 0.178487  
11 C 0.506758  
12 O -0.454009  
13 O -0.375192  
14 H 0.350201  
15 H 0.291184  
16 N 0.332749  
17 O -0.149889  
18 O -0.215433  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 32.5013 2.2132
2 A 76.3889 0.4236
3 A 87.8276 4.5693
4 A 139.0735 2.0667
5 A 150.5924 0.6248
6 A 231.8483 6.9670
7 A 303.0185 5.0171
8 A 353.5290 12.2688
9 A 364.4566 26.0215
10 A 404.6923 10.5782
11 A 449.7729 2.9987
12 A 534.9112 7.2229
13 A 562.4849 93.3332
14 A 607.3178 31.3441
15 A 636.7191 76.4481
16 A 664.7838 4.2620
17 A 696.2806 98.2659
18 A 762.5184 65.3910
19 A 781.6924 21.9924
20 A 830.2843 175.0599
21 A 855.1384 12.0055
22 A 939.8668 20.9229
23 A 952.0072 78.5498
24 A 1011.3596 34.4060
25 A 1035.2240 7.1234
26 A 1058.9497 57.7040
27 A 1065.3857 3.7962
28 A 1098.3348 52.3423
29 A 1152.7210 87.5231
30 A 1171.3803 88.4002
31 A 1181.7906 417.7524
32 A 1204.7320 4.5891
33 A 1295.6372 13.4460
34 A 1358.4834 293.1321
35 A 1378.9203 304.0187
36 A 1402.8730 99.2589
37 A 1446.6881 65.6890
38 A 1511.3086 115.3345
39 A 1560.5977 23.5052
40 A 1611.5775 750.8260
41 A 1633.3857 149.0683
42 A 1759.2292 482.3648
43 A 2952.2967 110.3464
44 A 3199.1150 0.5362
45 A 3209.0604 16.7397
46 A 3224.3045 11.5183
47 A 3226.5362 4.9472
48 A 3718.4343 250.4645
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792