WebMO Job Summary

551927: C6H5O2NCl(+1) ortho 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 -896.613124911 Hartree
ZPE 0.104054 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -896.500355 Hartree
Enthalpy -896.499411 Hartree
Free Energy -896.544093 Hartree
Cv 31.453 cal/mol-K
Entropy 94.041 cal/mol-K
Dipole Moment 6.0063 Debye
Server batch (564976)
CPU time 5736.5 sec

Geometry Sequence Energies

Step Energy  
0 -895.840101430  
1 -896.122882500  
2 -896.413186769  
3 -896.470405540  
4 -896.558908836  
5 -896.579458861  
6 -896.597683164  
7 -896.604134600  
8 -896.609422256  
9 -896.607706035  
10 -896.598658756  
11 -896.595041390  
12 -896.609803032  
13 -896.611970779  
14 -896.612732642  
15 -896.612991666  
16 -896.613075629  
17 -896.613091044  
18 -896.613102041  
19 -896.613116163  
20 -896.613123720  
21 -896.613124799  
22 -896.613124911  
23 -896.613124911  
24 -896.613124911  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.33382 0.04449144615
b 1.27670 0.04258612803
c 0.73127 0.02439254159

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 48.6392 0.1724
2 A 74.8898 10.1154
3 A 158.9145 0.4026
4 A 181.6963 1.7974
5 A 262.9988 62.4141
6 A 287.8968 3.4345
7 A 397.2986 21.9183
8 A 420.6260 23.4747
9 A 429.4303 29.9790
10 A 481.0043 3.1872
11 A 598.9403 3.9193
12 A 646.7341 41.2552
13 A 701.7309 52.4197
14 A 741.8703 17.6469
15 A 774.9257 254.1661
16 A 818.3043 54.5270
17 A 905.8031 7.8490
18 A 935.0311 24.5562
19 A 1014.1771 4.0853
20 A 1033.5769 2.3523
21 A 1050.9177 11.8670
22 A 1053.4572 13.8765
23 A 1100.9896 89.6527
24 A 1138.0504 78.7437
25 A 1202.1095 11.8330
26 A 1210.2533 12.2121
27 A 1319.4680 26.3518
28 A 1360.5636 227.7314
29 A 1398.8487 20.2406
30 A 1447.3921 38.5917
31 A 1488.4826 382.9000
32 A 1559.9274 11.9743
33 A 1648.5524 115.1578
34 A 1770.8883 234.1615
35 A 3081.1930 33.8028
36 A 3216.8647 1.3378
37 A 3229.4586 10.0938
38 A 3239.0232 12.0232
39 A 3243.6521 6.5223
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY