WebMO Job Summary

626078: C6H4O4N2Cl(+1) para-nitration of ortho-chloronitrobenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H4ClN2O4(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1101.08231215 Hartree
ZPE 0.105646 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1100.965407 Hartree
Enthalpy -1100.964463 Hartree
Free Energy -1101.016144 Hartree
Cv 40.045 cal/mol-K
Entropy 108.771 cal/mol-K
Dipole Moment 5.8956 Debye
Server batch (639353)
CPU time 7650.4 sec

Geometry Sequence Energies

Step Energy  
0 -1100.98876665  
1 -1101.04374512  
2 -1101.03379602  
3 -1101.07475500  
4 -1101.06700492  
5 -1101.07782706  
6 -1101.06689504  
7 -1101.08040893  
8 -1101.08145065  
9 -1101.08133541  
10 -1101.08202095  
11 -1101.08220056  
12 -1101.08227813  
13 -1101.08229781  
14 -1101.08230316  
15 -1101.08230656  
16 -1101.08230980  
17 -1101.08231112  
18 -1101.08231201  
19 -1101.08231215  
20 -1101.08231215  
21 -1101.08231215  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.19211 0.03976450935
b 0.47998 0.01601040944
c 0.35606 0.01187688317

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 37.0006 0.4230
2 A 47.0370 2.9210
3 A 58.6351 2.3858
4 A 101.8821 3.4901
5 A 176.2322 7.6706
6 A 202.3187 1.0964
7 A 229.0689 0.2500
8 A 273.3991 36.7249
9 A 302.6711 3.8291
10 A 333.2495 0.3225
11 A 390.8485 1.3839
12 A 475.7926 1.1286
13 A 478.8189 0.7374
14 A 532.4766 9.7898
15 A 567.2577 8.0192
16 A 630.2267 18.6953
17 A 666.1037 34.9626
18 A 736.1242 10.8886
19 A 741.5661 11.6612
20 A 762.6590 12.4469
21 A 804.6142 377.1109
22 A 833.1897 14.1994
23 A 845.1743 104.5196
24 A 933.9228 55.3216
25 A 956.1077 22.6709
26 A 1017.1029 9.3753
27 A 1071.3035 4.4919
28 A 1104.7010 20.5216
29 A 1124.5260 158.4102
30 A 1139.4468 93.1990
31 A 1185.5756 13.2110
32 A 1270.0793 29.7403
33 A 1359.5483 1.9683
34 A 1368.7009 283.3930
35 A 1383.3083 130.4070
36 A 1431.8690 99.4804
37 A 1460.7766 79.1851
38 A 1554.3774 52.8203
39 A 1648.2439 127.4731
40 A 1698.6549 264.0483
41 A 1755.2317 233.8388
42 A 2973.7787 60.5065
43 A 3232.1756 41.2916
44 A 3233.4712 10.9956
45 A 3243.9381 21.1409
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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