WebMO Job Summary

198792: C6H5O2NCl(+1) para arenium nitration chlorobenzene Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H5ClNO2(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -896.780363103 Hartree
ZPE 0.103348 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -896.668460 Hartree
Enthalpy -896.667516 Hartree
Free Energy -896.712358 Hartree
Cv 31.124 cal/mol-K
Entropy 94.377 cal/mol-K
Dipole Moment 4.2957 Debye
Server class (199798)
CPU time 4488.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -896.119426906  
1 -896.399425868  
2 -896.643232186  
3 -896.684458788  
4 -896.744283600  
5 -896.770915752  
6 -896.770575181  
7 -896.771298544  
8 -896.778848051  
9 -896.779900524  
10 -896.780110488  
11 -896.780214901  
12 -896.780286217  
13 -896.780350971  
14 -896.780361964  
15 -896.780363103  
16 -896.780363103  
17 -896.780363103  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.38625 0.11295314174
b 0.58876 0.01963891967
c 0.51944 0.01732665336

Partial Charges

Atom Symbol Charge
1 C 0.130047  
2 C -0.092202  
3 C -0.661388  
4 C 1.165502  
5 C -0.661388  
6 C -0.092202  
7 H 0.194630  
8 H 0.178250  
9 Cl 0.268922  
10 H 0.178250  
11 H 0.194630  
12 N 0.224015  
13 O -0.127746  
14 O -0.127746  
15 H 0.228428  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 33.3089 0.0451
2 A' 58.6759 5.7653
3 A" 188.7886 6.0026
4 A' 197.5236 0.4885
5 A' 293.4679 17.0675
6 A" 319.4434 0.2008
7 A" 357.7232 0.4109
8 A' 464.4196 0.7678
9 A" 480.6019 0.4552
10 A' 521.2446 6.5739
11 A" 599.4688 5.5502
12 A' 636.3907 41.2714
13 A' 719.3177 2.2750
14 A' 784.6443 9.1138
15 A" 792.5768 0.6751
16 A' 827.8239 242.7145
17 A' 881.1260 59.2869
18 A' 898.0840 113.5082
19 A' 996.4008 11.4285
20 A" 1002.0088 1.2820
21 A' 1038.3866 14.7076
22 A" 1085.9458 9.5573
23 A' 1115.8096 294.6480
24 A' 1125.1150 24.2867
25 A" 1151.2422 1.9764
26 A' 1224.6033 1.8616
27 A" 1314.8414 17.2615
28 A' 1360.0198 249.4700
29 A" 1362.9901 3.6515
30 A" 1459.7333 44.5271
31 A' 1465.1017 119.4897
32 A" 1535.6480 52.9421
33 A' 1640.9003 253.5196
34 A" 1676.4562 312.3331
35 A' 2932.7506 57.4517
36 A" 3199.4541 4.9007
37 A' 3199.9636 21.4390
38 A" 3210.3956 35.4841
39 A' 3212.0333 0.2171
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848)