WebMO Job Summary

262264: C7H6O4N(+1) ortho 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 -625.871625044 Hartree
ZPE 0.127214 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.734082 Hartree
Enthalpy -625.733137 Hartree
Free Energy -625.781423 Hartree
Cv 37.886 cal/mol-K
Entropy 101.626 cal/mol-K
Dipole Moment 9.6710 Debye
Server class (263209)
CPU time 16295.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.867116981  
1 -625.864731922  
2 -625.863697655  
3 -625.856088320  
4 -625.867117131  
5 -625.870018528  
6 -625.869506254  
7 -625.871430632  
8 -625.871556860  
9 -625.871569533  
10 -625.871609487  
11 -625.871615191  
12 -625.871621083  
13 -625.871624128  
14 -625.871625044  
15 -625.871625044  
16 -625.871625044  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.16322 0.03880084268
b 1.04456 0.03484277113
c 0.61918 0.02065362165

Partial Charges

Atom Symbol Charge
1 C -0.627151  
2 C 0.912583  
3 C -0.566587  
4 C 0.119926  
5 C -0.164019  
6 C 0.218458  
7 H 0.200821  
8 H 0.169757  
9 H 0.191149  
10 H 0.176558  
11 C 0.576603  
12 O -0.446676  
13 O -0.406499  
14 H 0.366005  
15 H 0.291800  
16 N 0.361576  
17 O -0.150505  
18 O -0.223798  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 38.9959 3.3496
2 A 80.0614 3.3504
3 A 91.4821 2.5081
4 A 140.7228 2.6158
5 A 150.5785 5.7865
6 A 228.2688 0.8738
7 A 300.6189 3.6588
8 A 352.3800 14.4124
9 A 368.0341 29.2961
10 A 407.4405 8.7852
11 A 447.2527 0.8711
12 A 533.4349 7.7613
13 A 558.7238 88.6171
14 A 605.6904 28.8566
15 A 637.8976 89.2127
16 A 666.2723 5.0275
17 A 698.1667 94.9662
18 A 757.9821 42.8814
19 A 779.6015 20.1839
20 A 831.4062 173.1557
21 A 856.9380 9.6586
22 A 940.7483 38.6802
23 A 955.3854 54.0278
24 A 1009.4357 43.0206
25 A 1032.5285 1.1507
26 A 1059.4268 20.0742
27 A 1067.7401 4.3484
28 A 1101.8508 38.1543
29 A 1142.5787 278.1908
30 A 1152.1907 80.1228
31 A 1181.2262 250.1849
32 A 1201.0546 35.2336
33 A 1288.3496 3.0750
34 A 1357.4652 255.6105
35 A 1368.6539 346.2663
36 A 1395.9382 28.0486
37 A 1438.9419 77.2593
38 A 1512.8365 226.4515
39 A 1561.2765 23.1472
40 A 1612.2012 775.6483
41 A 1638.5841 98.6264
42 A 1769.6947 480.3883
43 A 2944.8694 121.0856
44 A 3200.4646 0.5877
45 A 3206.5923 17.4309
46 A 3219.1883 10.7573
47 A 3226.3236 5.5426
48 A 3722.8814 251.0447
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7