WebMO Job Summary

551917: C6H5O2NCl(+1) para arenium nitration of chlorobenzene Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H5ClNO2(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -896.618853162 Hartree
ZPE 0.104031 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -896.506261 Hartree
Enthalpy -896.505317 Hartree
Free Energy -896.550056 Hartree
Cv 31.155 cal/mol-K
Entropy 94.160 cal/mol-K
Dipole Moment 3.9568 Debye
Server batch (564966)
CPU time 1906.3 sec

Geometry Sequence Energies

Step Energy  
0 -896.557484006  
1 -896.603160661  
2 -896.615681380  
3 -896.601761401  
4 -896.618181304  
5 -896.618616533  
6 -896.618796765  
7 -896.618821982  
8 -896.618838681  
9 -896.618847464  
10 -896.618852451  
11 -896.618853162  
12 -896.618853162  
13 -896.618853162  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.34935 0.11172229023
b 0.58648 0.01956286706
c 0.51738 0.01725793916

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 38.8827 0.0421
2 A' 58.3887 5.6484
3 A" 189.5860 6.5808
4 A' 196.3682 0.6049
5 A' 290.5004 19.9960
6 A" 320.0456 0.2013
7 A" 356.5747 0.3177
8 A' 462.3929 0.3375
9 A" 480.6133 0.3970
10 A' 520.0124 6.2553
11 A" 596.4492 5.0903
12 A' 624.9260 39.1610
13 A' 718.9263 3.1290
14 A' 772.4737 14.1762
15 A" 790.3533 0.6541
16 A' 821.2453 273.2485
17 A' 879.2212 51.6467
18 A' 902.2044 110.0270
19 A' 993.7776 6.3481
20 A" 998.3080 0.7821
21 A' 1031.7547 10.7423
22 A" 1087.9727 8.9164
23 A' 1124.0454 270.8122
24 A' 1138.1399 60.7108
25 A" 1155.7772 2.5687
26 A' 1228.7372 1.2231
27 A" 1318.7726 17.5651
28 A" 1376.2778 1.2420
29 A' 1379.8810 242.2374
30 A' 1469.8401 126.3294
31 A" 1470.6225 52.2979
32 A" 1550.7612 63.5180
33 A' 1657.3876 252.9406
34 A" 1741.3245 239.7565
35 A' 2963.3513 51.5686
36 A" 3234.2647 1.4478
37 A' 3234.4932 18.2134
38 A" 3244.0812 34.2808
39 A' 3245.6209 0.9023
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?)