WebMO Job Summary

626070: C6H4O4N2Cl(+1) ortho-nitration of para-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 -1101.08758796 Hartree
ZPE 0.105603 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1100.970463 Hartree
Enthalpy -1100.969519 Hartree
Free Energy -1101.021710 Hartree
Cv 40.511 cal/mol-K
Entropy 109.846 cal/mol-K
Dipole Moment 4.7796 Debye
Server batch (639345)
CPU time 7089.7 sec

Geometry Sequence Energies

Step Energy  
0 -1101.03504709  
1 -1101.06907415  
2 -1101.07608799  
3 -1101.07514730  
4 -1101.08189829  
5 -1101.08577471  
6 -1101.08069017  
7 -1101.08240133  
8 -1101.08643586  
9 -1101.08710861  
10 -1101.08730391  
11 -1101.08742382  
12 -1101.08750538  
13 -1101.08755640  
14 -1101.08758253  
15 -1101.08758764  
16 -1101.08758789  
17 -1101.08758796  
18 -1101.08758796  
19 -1101.08758796  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.16184 0.03875481084
b 0.47539 0.01585730352
c 0.36292 0.01210570814

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 38.9002 0.7137
2 A 48.1065 3.0525
3 A 76.0885 18.2387
4 A 84.5706 4.9099
5 A 147.0587 0.8279
6 A 174.4116 94.8807
7 A 199.1739 42.2791
8 A 264.7390 20.9474
9 A 302.7216 0.7522
10 A 304.7595 3.9488
11 A 412.1259 2.5745
12 A 420.5053 54.9009
13 A 470.0582 6.4104
14 A 531.0928 21.3100
15 A 546.1511 18.3011
16 A 605.8302 14.9528
17 A 643.6899 49.8468
18 A 692.9881 151.8847
19 A 723.0932 25.5687
20 A 750.4749 100.4427
21 A 766.7739 138.2569
22 A 850.9787 53.7648
23 A 889.8236 21.5881
24 A 956.6313 10.5923
25 A 988.4174 26.9767
26 A 1040.6311 3.8551
27 A 1058.7695 79.4454
28 A 1088.8262 78.0865
29 A 1114.1093 11.3462
30 A 1134.8263 48.9368
31 A 1182.8053 38.3697
32 A 1305.1829 17.3168
33 A 1348.7344 212.1586
34 A 1373.2580 112.5817
35 A 1384.6239 157.9176
36 A 1409.3392 46.9132
37 A 1490.7761 361.8363
38 A 1551.3952 0.7392
39 A 1643.7566 29.1963
40 A 1701.1390 227.1960
41 A 1813.7111 225.8158
42 A 3111.8046 34.8254
43 A 3232.2229 18.9410
44 A 3237.6154 42.2580
45 A 3241.5910 18.9839
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ