WebMO Job Summary

262266: C7H6O4N(+1) meta arenium nitration of benzoic acid 1 (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 -625.876748803 Hartree
ZPE 0.127227 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.739277 Hartree
Enthalpy -625.738333 Hartree
Free Energy -625.786835 Hartree
Cv 37.757 cal/mol-K
Entropy 102.081 cal/mol-K
Dipole Moment 8.3589 Debye
Server class (263211)
CPU time 10991.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.875448273  
1 -625.876655456  
2 -625.872116556  
3 -625.876594281  
4 -625.876711578  
5 -625.876691748  
6 -625.876748153  
7 -625.876748683  
8 -625.876748778  
9 -625.876748803  
10 -625.876748803  
11 -625.876748803  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.85406 0.06184478463
b 0.59371 0.01980403390
c 0.45701 0.01524421271

Partial Charges

Atom Symbol Charge
1 C -0.220735  
2 C -0.130266  
3 C 0.457897  
4 C -0.169835  
5 C -0.273886  
6 C 0.241782  
7 H 0.199551  
8 H 0.167847  
9 H 0.196174  
10 C 0.669415  
11 O -0.501560  
12 O -0.415028  
13 H 0.358160  
14 H 0.207362  
15 H 0.295811  
16 N 0.279911  
17 O -0.170765  
18 O -0.191833  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 38.6400 1.1541
2 A 50.3307 0.4172
3 A 107.1439 4.5069
4 A 139.0867 5.3964
5 A 161.2123 0.7360
6 A 258.8825 7.5711
7 A 317.8363 3.1527
8 A 357.4363 1.3662
9 A 373.0688 7.8856
10 A 426.7138 21.5570
11 A 476.7944 16.0603
12 A 528.8583 14.6959
13 A 583.8306 49.6475
14 A 592.9275 57.8579
15 A 619.1551 67.9143
16 A 655.5047 105.1456
17 A 689.3506 111.0380
18 A 769.5231 27.1669
19 A 780.0539 3.0740
20 A 813.9369 49.0397
21 A 863.1618 72.4037
22 A 925.8032 119.5254
23 A 942.9932 25.1435
24 A 1017.1970 17.7655
25 A 1028.7300 19.2188
26 A 1059.1832 5.9260
27 A 1075.7586 42.6711
28 A 1111.1169 17.8673
29 A 1127.2084 47.7642
30 A 1144.1727 334.2629
31 A 1180.4875 183.7657
32 A 1204.2272 24.7874
33 A 1306.8460 20.1171
34 A 1356.0498 2.7056
35 A 1372.8550 284.1291
36 A 1377.1186 231.0493
37 A 1442.1460 105.0671
38 A 1483.3724 145.2635
39 A 1575.7775 19.9940
40 A 1618.2550 604.2640
41 A 1634.6028 221.7149
42 A 1773.8650 605.9720
43 A 2874.9469 137.4373
44 A 3210.2422 3.9565
45 A 3220.1217 30.3352
46 A 3220.8839 28.8641
47 A 3229.8463 11.0534
48 A 3728.9703 232.4007
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492