WebMO Job Summary

123242: C8H10O2N2 para N.N-dimethylnitroaniline, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H10N2O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -570.723519924 Hartree
ZPE 0.177075 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -570.535171 Hartree
Enthalpy -570.534227 Hartree
Free Energy -570.584584 Hartree
Cv 41.141 cal/mol-K
Entropy 105.985 cal/mol-K
Dipole Moment 8.0681 Debye
Server batch (125545)
CPU time 1354.1 sec

Geometry Sequence Energies

Step Energy  
0 -570.698242282  
1 -570.720463914  
2 -570.709793768  
3 -570.720980694  
4 -570.722358508  
5 -570.722845516  
6 -570.723185400  
7 -570.723337634  
8 -570.723424210  
9 -570.723490649  
10 -570.723511999  
11 -570.723517520  
12 -570.723518768  
13 -570.723519573  
14 -570.723519851  
15 -570.723519924  
16 -570.723519924  
17 -570.723519924  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.73509 0.09123278211
b 0.47556 0.01586297411
c 0.40720 0.01358272996

Partial Charges

Atom Symbol Charge
1 C -0.317691  
2 N -0.474620  
3 C -0.317691  
4 H 0.168683  
5 H 0.163613  
6 H 0.168711  
7 C 0.391593  
8 C -0.202848  
9 C -0.160496  
10 C 0.277712  
11 C -0.160496  
12 C -0.202848  
13 H 0.138453  
14 H 0.176859  
15 N 0.363361  
16 O -0.414307  
17 O -0.414307  
18 H 0.176859  
19 H 0.138453  
20 H 0.168683  
21 H 0.168711  
22 H 0.163613  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 48.2136 1.4733
2 A" 64.0679 0.0000
3 A" 83.7766 0.0000
4 A' 86.4590 1.4556
5 A" 176.7514 0.5770
6 A' 202.5021 5.1279
7 A" 204.6667 0.0000
8 A" 291.7317 0.1816
9 A' 306.6518 0.1638
10 A' 321.2274 0.3613
11 A" 436.2162 0.0000
12 A" 476.5996 2.1119
13 A' 477.9364 0.2092
14 A' 511.5777 4.0344
15 A" 549.4487 4.7575
16 A' 622.8145 5.2435
17 A" 646.0781 0.5511
18 A' 705.4652 9.7151
19 A' 760.4325 24.5634
20 A' 764.7330 11.0297
21 A" 812.1983 0.0000
22 A' 841.7345 41.5546
23 A' 865.7528 17.0691
24 A" 968.6975 0.0000
25 A' 968.8169 20.7951
26 A' 984.0989 1.5622
27 A' 1020.3090 4.7962
28 A" 1092.5634 28.9729
29 A' 1144.5688 145.8047
30 A' 1150.0664 0.0947
31 A" 1155.2917 4.5106
32 A" 1158.2172 0.0000
33 A' 1210.4222 6.7825
34 A' 1234.3791 39.0956
35 A" 1285.7057 29.5146
36 A" 1352.0158 2.9745
37 A' 1379.1623 1027.1914
38 A" 1393.4921 4.3945
39 A' 1414.1327 2.1166
40 A" 1470.2887 0.3371
41 A" 1489.6720 3.8580
42 A" 1511.3127 0.0000
43 A' 1514.0980 23.8531
44 A' 1520.2324 11.0879
45 A" 1543.6425 0.5402
46 A' 1554.4630 4.6468
47 A' 1571.8295 151.7618
48 A" 1592.3980 83.5771
49 A" 1649.9979 127.7033
50 A' 1664.6861 305.9096
51 A" 3020.6650 77.8437
52 A' 3027.9857 55.7267
53 A" 3068.9460 0.0002
54 A' 3070.3113 68.4480
55 A" 3152.6688 1.6958
56 A' 3165.7867 34.3490
57 A' 3233.5606 5.5979
58 A" 3234.5840 7.6909
59 A" 3250.0301 1.0588
60 A' 3250.7953 4.1695
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.