WebMO Job Summary

626073: C6H4O4N2Cl(+1) ortho-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 -1101.07833133 Hartree
ZPE 0.105567 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1100.961202 Hartree
Enthalpy -1100.960258 Hartree
Free Energy -1101.012544 Hartree
Cv 40.545 cal/mol-K
Entropy 110.045 cal/mol-K
Dipole Moment 6.6065 Debye
Server batch (639348)
CPU time 7917.1 sec

Geometry Sequence Energies

Step Energy  
0 -1100.99194495  
1 -1101.03811167  
2 -1101.03883560  
3 -1101.06768107  
4 -1101.06814551  
5 -1101.07517245  
6 -1101.07536958  
7 -1101.06912961  
8 -1101.07759060  
9 -1101.07704448  
10 -1101.07799706  
11 -1101.07818210  
12 -1101.07824513  
13 -1101.07827098  
14 -1101.07828665  
15 -1101.07831369  
16 -1101.07832722  
17 -1101.07833104  
18 -1101.07833128  
19 -1101.07833133  
20 -1101.07833133  
21 -1101.07833133  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.13544 0.03787420163
b 0.57690 0.01924331265
c 0.43104 0.01437794676

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 34.2125 1.7047
2 A 47.9400 5.5759
3 A 53.4092 0.5127
4 A 111.8533 20.4729
5 A 147.5853 3.0055
6 A 189.2363 134.0833
7 A 206.5696 6.6695
8 A 221.8445 7.1738
9 A 298.3053 0.2897
10 A 327.5176 6.3917
11 A 392.4769 8.3436
12 A 405.4094 32.6121
13 A 461.8628 26.2285
14 A 491.3141 13.3436
15 A 579.8605 13.9211
16 A 625.8606 56.0025
17 A 651.2675 7.5666
18 A 694.9760 134.2962
19 A 737.9421 64.3509
20 A 746.7645 34.5170
21 A 761.2905 199.6890
22 A 834.5847 27.9740
23 A 855.1874 43.8023
24 A 983.3077 12.9543
25 A 1010.7367 13.4882
26 A 1033.8227 1.5960
27 A 1067.6059 37.9477
28 A 1091.0959 77.5697
29 A 1132.8274 24.7161
30 A 1134.7967 6.8245
31 A 1209.3336 5.5215
32 A 1253.1308 15.8023
33 A 1356.3314 364.2950
34 A 1373.2534 112.7742
35 A 1392.9618 21.5285
36 A 1443.9144 86.5712
37 A 1465.4274 250.4859
38 A 1556.4924 14.1063
39 A 1631.4792 65.5196
40 A 1691.2199 221.0309
41 A 1811.2371 226.6090
42 A 3119.6240 31.5870
43 A 3227.1802 4.5131
44 A 3230.3914 29.5410
45 A 3245.1186 12.5922
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN