WebMO Job Summary

384845: C8H9O3N2(+1) ortho nitration arenium acetanilide 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C8H9N2O3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -645.268235476 Hartree
ZPE 0.167839 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -645.088373 Hartree
Enthalpy -645.087429 Hartree
Free Energy -645.140016 Hartree
Cv 43.889 cal/mol-K
Entropy 110.680 cal/mol-K
Dipole Moment 3.2883 Debye
Server class (386420)
CPU time 28686.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -645.167215517  
1 -645.218065207  
2 -645.218272205  
3 -645.251922374  
4 -645.257673819  
5 -645.252315858  
6 -645.263413883  
7 -645.264859051  
8 -645.265399799  
9 -645.265621124  
10 -645.266588880  
11 -645.266892362  
12 -645.267643076  
13 -645.267872301  
14 -645.267841211  
15 -645.268122358  
16 -645.268189490  
17 -645.268228471  
18 -645.268233503  
19 -645.268235048  
20 -645.268235343  
21 -645.268235476  
22 -645.268235476  
23 -645.268235476  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.14139 0.03807267226
b 0.65759 0.02193484134
c 0.43325 0.01445166442

Partial Charges

Atom Symbol Charge
1 C -0.672539  
2 C 0.720510  
3 N -0.311136  
4 C 0.728859  
5 C -0.012600  
6 C -0.201737  
7 C -0.103272  
8 C -0.208966  
9 C -0.280266  
10 H 0.220694  
11 N 0.217760  
12 O -0.105178  
13 O -0.182746  
14 H 0.169375  
15 H 0.149889  
16 H 0.162192  
17 H 0.190522  
18 H 0.320707  
19 O -0.346150  
20 H 0.189272  
21 H 0.177919  
22 H 0.176890  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 43.0695 10.2224
2 A 51.1711 1.3118
3 A 67.7129 1.3333
4 A 94.7520 1.5059
5 A 106.4994 0.5091
6 A 153.2944 9.1827
7 A 209.1456 0.1732
8 A 252.2471 2.3035
9 A 309.0258 1.8113
10 A 323.4265 0.2514
11 A 363.0148 3.5888
12 A 428.2652 1.5808
13 A 439.6638 3.6226
14 A 527.4673 5.7450
15 A 544.7643 12.0927
16 A 580.2762 0.3929
17 A 616.8880 19.7614
18 A 638.5971 9.9669
19 A 664.6838 82.2283
20 A 746.4735 63.5613
21 A 795.3597 35.4281
22 A 808.9768 121.5259
23 A 820.7635 11.9287
24 A 860.8252 37.4276
25 A 879.1917 42.4853
26 A 913.1694 3.3761
27 A 963.9513 36.8336
28 A 992.0909 34.3420
29 A 1012.0298 15.9890
30 A 1018.5680 27.7305
31 A 1049.6937 3.6303
32 A 1060.4628 6.9042
33 A 1081.7087 17.7297
34 A 1150.0522 381.4247
35 A 1197.0762 31.6374
36 A 1199.6899 28.0319
37 A 1212.2639 1.9588
38 A 1259.7334 65.3728
39 A 1319.4676 79.7819
40 A 1353.4913 91.1772
41 A 1397.6790 43.1826
42 A 1404.9322 45.8009
43 A 1447.7999 21.1810
44 A 1461.2011 34.9158
45 A 1472.8680 13.9748
46 A 1507.1864 316.8663
47 A 1552.0738 500.2468
48 A 1571.5312 210.2244
49 A 1651.4457 199.5936
50 A 1679.2812 55.9441
51 A 1847.2294 145.5355
52 A 3002.4207 25.1304
53 A 3034.3695 12.6375
54 A 3090.0751 0.0198
55 A 3162.4001 0.9124
56 A 3183.7312 1.8420
57 A 3202.2296 4.4276
58 A 3215.1964 10.5095
59 A 3247.5729 29.7395
60 A 3432.7144 168.2921
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912)