WebMO Job Summary

359439: C4H5O2N2(+1) 3-position pyrrole nitration arenium, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H5N2O2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -414.973998768 Hartree
ZPE 0.097112 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -414.870286 Hartree
Enthalpy -414.869342 Hartree
Free Energy -414.908614 Hartree
Cv 23.820 cal/mol-K
Entropy 82.655 cal/mol-K
Dipole Moment 8.0390 Debye
Server batch (369158)
CPU time 3224.2 sec

Geometry Sequence Energies

Step Energy  
0 -414.889198468  
1 -414.933903776  
2 -414.952837926  
3 -414.969020759  
4 -414.970468639  
5 -414.967401113  
6 -414.972345921  
7 -414.972279622  
8 -414.972864067  
9 -414.973148041  
10 -414.973515953  
11 -414.973761904  
12 -414.973742805  
13 -414.973944785  
14 -414.973980204  
15 -414.973995783  
16 -414.973997693  
17 -414.973998537  
18 -414.973998768  
19 -414.973998768  
20 -414.973998768  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.59156 0.15315795569
b 1.71441 0.05718656204
c 1.32728 0.04427329523

Partial Charges

Atom Symbol Charge
1 C -0.188580  
2 C 0.210319  
3 N -0.472968  
4 C 0.076808  
5 C -0.090740  
6 H 0.261438  
7 H 0.261203  
8 H 0.424306  
9 H 0.297298  
10 N 0.497891  
11 O -0.303630  
12 O -0.281899  
13 H 0.308553  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 45.8940 1.1261
2 A 135.3610 7.1710
3 A 205.7142 3.2435
4 A 365.3136 5.5250
5 A 461.4305 2.1378
6 A 575.7300 0.4478
7 A 585.1723 1.5357
8 A 697.3253 136.3287
9 A 755.8934 3.8883
10 A 799.7331 127.1236
11 A 851.6960 3.4332
12 A 870.8499 57.4801
13 A 900.9717 13.1950
14 A 926.0210 9.7463
15 A 944.5340 66.0671
16 A 975.2055 2.9780
17 A 994.8974 20.9473
18 A 1064.5916 6.2380
19 A 1142.8044 7.1154
20 A 1176.3443 93.5856
21 A 1222.0049 15.4362
22 A 1273.1341 12.0773
23 A 1331.9913 9.1459
24 A 1381.2454 173.0371
25 A 1472.9231 31.8013
26 A 1582.8684 11.5359
27 A 1683.1104 27.7493
28 A 1733.9818 246.1591
29 A 3047.9758 38.4133
30 A 3279.9624 49.9169
31 A 3290.4841 24.4676
32 A 3308.2885 18.1599
33 A 3543.9393 190.6470
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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