WebMO Job Summary

198785: C6H5O2NCl(+1) ortho arenium nitration chlorobenzene, 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -896.773948092 Hartree
ZPE 0.103298 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -896.661932 Hartree
Enthalpy -896.660988 Hartree
Free Energy -896.705762 Hartree
Cv 31.432 cal/mol-K
Entropy 94.234 cal/mol-K
Dipole Moment 6.2500 Debye
Server class (199791)
CPU time 8484.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -896.720207215  
1 -896.755626280  
2 -896.761950497  
3 -896.764102972  
4 -896.761302304  
5 -896.772854760  
6 -896.770295219  
7 -896.773596208  
8 -896.773909594  
9 -896.773934276  
10 -896.773940803  
11 -896.773944015  
12 -896.773945805  
13 -896.773947710  
14 -896.773948076  
15 -896.773948092  
16 -896.773948092  
17 -896.773948092  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.34946 0.04501314039
b 1.27689 0.04259246575
c 0.73931 0.02466072712

Partial Charges

Atom Symbol Charge
1 C -0.618951  
2 C -0.114363  
3 C -0.116785  
4 C 0.080475  
5 C -0.664264  
6 C 1.166093  
7 Cl 0.250080  
8 H 0.177022  
9 H 0.176380  
10 H 0.159488  
11 H 0.191365  
12 N 0.302347  
13 O -0.092118  
14 O -0.127092  
15 H 0.230324  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 45.7837 0.0628
2 A 70.9805 9.8078
3 A 155.1400 0.5233
4 A 178.8610 1.9710
5 A 269.7990 43.6553
6 A 286.8923 5.1824
7 A 394.2028 21.4841
8 A 422.3577 26.2425
9 A 437.3095 31.3453
10 A 477.1476 2.6502
11 A 603.3944 2.0948
12 A 662.7940 44.2742
13 A 707.6410 38.4557
14 A 744.7867 16.8523
15 A 786.5981 229.9881
16 A 822.6274 57.3591
17 A 906.5181 12.3539
18 A 932.3854 22.7280
19 A 1014.5807 4.0149
20 A 1025.7648 2.9127
21 A 1051.3251 19.7065
22 A 1051.8329 4.1950
23 A 1092.6294 83.4820
24 A 1132.8201 79.1420
25 A 1195.3964 12.5434
26 A 1204.5551 16.2441
27 A 1310.6977 33.1888
28 A 1340.1651 222.7992
29 A 1382.8294 19.5742
30 A 1442.5894 27.6591
31 A 1471.0075 380.2159
32 A 1547.5665 18.0651
33 A 1634.3748 122.9865
34 A 1697.9580 298.2701
35 A 3049.2848 35.3581
36 A 3181.6559 2.2753
37 A 3193.4860 12.5799
38 A 3206.4768 13.7068
39 A 3210.1876 8.2854
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS.