WebMO Job Summary

198784: C6H4O2NCl ortho-chloronitrobenzene, 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 C6H4ClNO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -896.498907879 Hartree
ZPE 0.092950 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -896.397901 Hartree
Enthalpy -896.396957 Hartree
Free Energy -896.440062 Hartree
Cv 29.573 cal/mol-K
Entropy 90.722 cal/mol-K
Dipole Moment 5.0259 Debye
Server class (199790)
CPU time 7800.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -895.677098378  
1 -895.946934358  
2 -896.247917316  
3 -896.311686247  
4 -896.426380000  
5 -896.422439415  
6 -896.485948226  
7 -896.493798124  
8 -896.497200422  
9 -896.466513757  
10 -896.498574817  
11 -896.498843029  
12 -896.498905870  
13 -896.498907656  
14 -896.498907879  
15 -896.498907879  
16 -896.498907879  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.50526 0.05021006899
b 1.21907 0.04066379815
c 0.70413 0.02348724864

Partial Charges

Atom Symbol Charge
1 C -0.142085  
2 C -0.871942  
3 C 2.008793  
4 C -1.021184  
5 C -0.051020  
6 C -0.170601  
7 H 0.100552  
8 H 0.102313  
9 H 0.127714  
10 Cl -0.010812  
11 N 0.106269  
12 O -0.160695  
13 O -0.148342  
14 H 0.131041  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 50.2034 0.4054
2 A 120.3852 0.5165
3 A 193.9932 1.1168
4 A 205.4219 0.1133
5 A 308.0521 0.4987
6 A 360.7904 0.9051
7 A 420.3773 0.7430
8 A 457.2775 6.6109
9 A 492.1174 4.9316
10 A 579.5787 1.0090
11 A 665.1676 9.0395
12 A 716.4869 8.5473
13 A 739.1195 17.5697
14 A 757.0560 54.1245
15 A 799.1086 10.7555
16 A 867.8252 29.6249
17 A 889.0632 0.1852
18 A 970.7625 2.0877
19 A 999.6500 0.3244
20 A 1058.7381 9.5548
21 A 1074.2321 31.3996
22 A 1143.0370 11.4268
23 A 1167.0923 3.7777
24 A 1189.9922 0.3001
25 A 1286.2960 5.3101
26 A 1326.6969 5.0011
27 A 1379.8429 221.2203
28 A 1473.5133 4.4864
29 A 1498.7095 26.5143
30 A 1578.3204 242.5841
31 A 1615.3653 25.5554
32 A 1627.9618 57.1060
33 A 3179.4342 2.0295
34 A 3193.9758 4.2533
35 A 3203.3396 0.8391
36 A 3211.4642 1.7858
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER