WebMO Job Summary

551925: C6H5O2NCl(+1) meta arenium nitration of chlorobenzene, 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 C1
Basis 6-31G(d)
RB3LYP Energy -896.605584881 Hartree
ZPE 0.103311 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -896.493600 Hartree
Enthalpy -896.492656 Hartree
Free Energy -896.537415 Hartree
Cv 31.560 cal/mol-K
Entropy 94.203 cal/mol-K
Dipole Moment 5.0291 Debye
Server batch (564974)
CPU time 4207.7 sec

Geometry Sequence Energies

Step Energy  
0 -895.793393029  
1 -896.102381428  
2 -896.409076215  
3 -896.455531724  
4 -896.553840968  
5 -896.579312286  
6 -896.588176388  
7 -896.599994239  
8 -896.605333984  
9 -896.588501024  
10 -896.605564812  
11 -896.605575603  
12 -896.605579337  
13 -896.605583199  
14 -896.605584542  
15 -896.605584881  
16 -896.605584881  
17 -896.605584881  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.18424 0.07285840393
b 0.71537 0.02386217468
c 0.55139 0.01839239065

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 41.6645 0.7068
2 A 90.7484 7.0689
3 A 140.6289 6.0712
4 A 199.1098 1.7521
5 A 289.4171 14.1838
6 A 325.8164 7.1011
7 A 368.7580 2.9934
8 A 400.3873 1.5814
9 A 458.4919 9.8488
10 A 494.1355 1.8788
11 A 576.3550 7.2941
12 A 629.6362 4.6606
13 A 685.7790 71.3915
14 A 731.5593 30.8836
15 A 806.4224 213.7573
16 A 814.0208 75.7804
17 A 901.8759 15.5955
18 A 921.6928 61.1663
19 A 999.6810 16.1393
20 A 1015.5661 12.1356
21 A 1041.9287 1.1608
22 A 1074.6770 9.6686
23 A 1097.3093 129.4948
24 A 1101.5871 68.9353
25 A 1141.5370 16.0661
26 A 1212.7276 1.2470
27 A 1313.6935 6.3071
28 A 1355.8956 12.1818
29 A 1378.8362 227.4466
30 A 1441.5859 68.8835
31 A 1485.4178 132.9568
32 A 1565.9193 75.2234
33 A 1623.1764 36.5649
34 A 1752.5986 221.1939
35 A 2931.2913 62.6526
36 A 3220.2322 5.6262
37 A 3234.0865 12.1444
38 A 3239.6614 30.8097
39 A 3244.5737 16.8262
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER.