WebMO Job Summary

384805: C6H7O2N2(+1) ortho-nitration arenium aniline, 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 C6H7N2O2(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -492.577033613 Hartree
ZPE 0.131422 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -492.437251 Hartree
Enthalpy -492.436307 Hartree
Free Energy -492.479590 Hartree
Cv 32.011 cal/mol-K
Entropy 91.095 cal/mol-K
Dipole Moment 6.1595 Debye
Server class (386373)
CPU time 12539.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -492.497030538  
1 -492.540337907  
2 -492.559405122  
3 -492.568293134  
4 -492.548931076  
5 -492.573530937  
6 -492.573865715  
7 -492.574175163  
8 -492.575144040  
9 -492.575567261  
10 -492.575957891  
11 -492.576526634  
12 -492.576804041  
13 -492.576165053  
14 -492.576939838  
15 -492.577019808  
16 -492.577028939  
17 -492.577032535  
18 -492.577033613  
19 -492.577033613  
20 -492.577033613  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.19598 0.07325000818
b 1.28002 0.04269687131
c 0.85219 0.02842599863

Partial Charges

Atom Symbol Charge
1 C 0.397292  
2 C -0.331403  
3 C -0.075803  
4 C -0.039537  
5 C -0.355273  
6 C 0.407065  
7 N -0.360130  
8 H 0.312590  
9 H 0.300146  
10 H 0.139811  
11 H 0.159534  
12 H 0.148525  
13 H 0.169411  
14 N 0.213395  
15 O -0.116031  
16 O -0.184962  
17 H 0.215371  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 51.5604 0.1438
2 A 66.6346 3.8316
3 A 198.6019 1.7895
4 A 264.3703 9.6201
5 A 329.2840 2.4824
6 A 385.7420 1.9450
7 A 422.9655 4.7808
8 A 447.3147 2.4126
9 A 520.9328 10.4893
10 A 544.0771 16.8755
11 A 608.5510 17.2495
12 A 621.1118 5.2626
13 A 671.8509 1.2241
14 A 722.6211 182.5581
15 A 754.8557 18.4292
16 A 789.2445 20.5987
17 A 833.2935 48.9121
18 A 861.7990 38.8046
19 A 897.1190 4.5177
20 A 954.1627 3.6119
21 A 992.9216 10.0931
22 A 1010.8977 0.6568
23 A 1035.6896 1.6538
24 A 1042.0651 1.6709
25 A 1105.5999 10.1490
26 A 1202.0848 30.2033
27 A 1210.4399 4.6761
28 A 1216.1923 27.7865
29 A 1301.1280 1.5510
30 A 1353.7313 113.9129
31 A 1380.6436 55.8972
32 A 1433.8787 14.5388
33 A 1463.9659 36.8251
34 A 1526.2416 67.5890
35 A 1577.6041 72.2774
36 A 1646.8995 507.3168
37 A 1670.7881 15.6709
38 A 1692.8960 120.0729
39 A 3004.0235 23.9957
40 A 3181.2780 1.4208
41 A 3192.2242 2.3098
42 A 3203.9043 5.5582
43 A 3218.1677 10.6176
44 A 3467.4380 254.0625
45 A 3610.7379 150.0137
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TRUST EVERYONE, BUT CUT THE CARDS.