WebMO Job Summary

262261: C7H6O4N(+1) para arenium nitration of benzoic acid (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 -625.8732307 Hartree
ZPE 0.127040 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.735985 Hartree
Enthalpy -625.735041 Hartree
Free Energy -625.783734 Hartree
Cv 37.712 cal/mol-K
Entropy 102.482 cal/mol-K
Dipole Moment 4.2777 Debye
Server class (263206)
CPU time 16020.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.872039879  
1 -625.872634916  
2 -625.864501931  
3 -625.872976637  
4 -625.873127002  
5 -625.872893218  
6 -625.873218543  
7 -625.873227987  
8 -625.873232148  
9 -625.873232506  
10 -625.873231968  
11 -625.873231550  
12 -625.873232648  
13 -625.873230845  
14 -625.873230691  
15 -625.873232554  
16 -625.873230700  
17 -625.873230700  
18 -625.873230700  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.77290 0.09249398796
b 0.47720 0.01591767862
c 0.41344 0.01379087395

Partial Charges

Atom Symbol Charge
1 C -0.226091  
2 C 0.240159  
3 C -0.660781  
4 C 0.902224  
5 C -0.600904  
6 C 0.259181  
7 H 0.198686  
8 H 0.177432  
9 C 0.631686  
10 O -0.399615  
11 H 0.360197  
12 O -0.468197  
13 H 0.177757  
14 H 0.197810  
15 H 0.301105  
16 N 0.280130  
17 O -0.186184  
18 O -0.184595  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 28.6030 3.1839
2 A 51.9159 0.2483
3 A 76.2530 9.5703
4 A 162.2402 8.5297
5 A 195.8403 2.9885
6 A 257.2605 4.8606
7 A 289.3972 6.4170
8 A 342.5563 1.4168
9 A 429.8697 9.9647
10 A 469.5481 9.3824
11 A 478.3102 32.0936
12 A 513.9624 0.5105
13 A 577.1016 63.9984
14 A 608.7308 8.1180
15 A 642.8245 38.3413
16 A 653.0807 28.2680
17 A 690.8817 172.5325
18 A 759.5950 138.3595
19 A 779.0004 4.9023
20 A 815.1377 43.9424
21 A 836.4541 59.2390
22 A 908.2966 54.0138
23 A 941.4803 107.7730
24 A 981.3874 24.3844
25 A 1014.4536 0.3448
26 A 1043.6959 12.7865
27 A 1063.7612 50.0535
28 A 1113.4993 175.1473
29 A 1128.5346 21.8469
30 A 1131.8395 37.5147
31 A 1183.1870 248.9592
32 A 1207.0575 87.8445
33 A 1306.2983 14.8405
34 A 1367.9209 21.0302
35 A 1371.7030 484.4359
36 A 1383.5479 69.1489
37 A 1468.2360 278.3331
38 A 1473.7813 52.0160
39 A 1516.0521 9.7236
40 A 1616.2515 671.3165
41 A 1639.3173 214.6713
42 A 1766.2267 457.4095
43 A 2844.2367 171.4824
44 A 3221.2898 15.8195
45 A 3224.1516 20.9508
46 A 3230.7445 22.5657
47 A 3235.7434 11.3897
48 A 3722.8853 249.3395
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU