WebMO Job Summary

556584: C14H16N3(+1) para azo arenium, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C14H16N3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -707.345189284 Hartree
ZPE 0.274772 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -707.054554 Hartree
Enthalpy -707.053609 Hartree
Free Energy -707.117040 Hartree
Cv 59.737 cal/mol-K
Entropy 133.502 cal/mol-K
Dipole Moment 14.3448 Debye
Server batch (569647)
CPU time 138868.6 sec

Geometry Sequence Energies

Step Energy  
0 -707.344136020  
1 -707.344545467  
2 -707.344964436  
3 -707.344919242  
4 -707.345119828  
5 -707.345103233  
6 -707.345156365  
7 -707.345157350  
8 -707.345159310  
9 -707.345180288  
10 -707.345192159  
11 -707.345189290  
12 -707.345068706  
13 -707.345180304  
14 -707.345192595  
15 -707.345174836  
16 -707.345147224  
17 -707.345188685  
18 -707.345189220  
19 -707.345189284  
20 -707.345189284  
21 -707.345189284  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.71861 0.05732665896
b 0.15701 0.00523728986
c 0.15647 0.00521927740

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 13.9251 0.0435
2 A 21.4871 1.2034
3 A 36.4320 0.9965
4 A 58.0878 0.1418
5 A 86.2327 0.7822
6 A 101.1837 4.6563
7 A 102.0685 0.2307
8 A 123.5851 1.6988
9 A 182.9105 4.2623
10 A 230.0532 2.4349
11 A 258.7256 2.3377
12 A 292.2505 0.7694
13 A 336.0461 11.9250
14 A 355.0784 3.4009
15 A 417.6253 0.0221
16 A 423.3441 16.7454
17 A 429.5250 0.9331
18 A 449.3202 2.0328
19 A 494.5209 9.4418
20 A 511.9040 5.1606
21 A 544.5472 13.0702
22 A 548.3453 6.3877
23 A 600.0642 2.8542
24 A 619.3892 16.8732
25 A 629.4356 0.0293
26 A 697.9684 61.7556
27 A 712.6445 8.4416
28 A 738.2038 3.4428
29 A 766.7240 4.0475
30 A 787.5204 64.1206
31 A 828.5703 13.6986
32 A 851.7227 0.0517
33 A 858.2157 89.2127
34 A 921.7761 15.4821
35 A 936.5422 40.3053
36 A 952.8112 6.6375
37 A 969.7909 28.1774
38 A 994.4247 0.0022
39 A 1002.3926 2.1097
40 A 1015.4182 0.0630
41 A 1017.7346 5.8222
42 A 1019.9611 20.2317
43 A 1033.0323 21.6618
44 A 1037.5249 16.1420
45 A 1060.3890 11.3945
46 A 1070.7506 15.3276
47 A 1098.6883 6.6434
48 A 1106.9321 31.7843
49 A 1157.7840 0.7016
50 A 1164.2376 125.8770
51 A 1173.3862 1.8812
52 A 1180.6461 1.1074
53 A 1202.1331 68.8602
54 A 1210.3719 28.9631
55 A 1228.6468 0.8062
56 A 1239.2985 40.8527
57 A 1265.5903 13.5179
58 A 1335.8026 17.6448
59 A 1341.3600 9.6347
60 A 1348.3373 4.4820
61 A 1378.5285 6.6261
62 A 1428.9991 48.7631
63 A 1446.6999 6.6714
64 A 1456.7676 42.5140
65 A 1458.7672 67.2082
66 A 1483.6044 9.0124
67 A 1486.1389 16.6026
68 A 1488.9744 16.9345
69 A 1501.7042 32.8711
70 A 1512.3078 9.2347
71 A 1514.0985 16.5198
72 A 1558.5257 61.0151
73 A 1621.4004 17.4542
74 A 1622.8994 368.2447
75 A 1630.6414 15.6496
76 A 1634.5741 19.7149
77 A 1692.3558 437.6156
78 A 2960.4468 22.6346
79 A 3059.4359 7.9801
80 A 3062.9365 14.5926
81 A 3141.1505 6.1603
82 A 3145.9658 5.8417
83 A 3171.2428 4.0473
84 A 3171.7927 0.6210
85 A 3175.6681 1.4137
86 A 3180.5838 7.0340
87 A 3187.3818 17.8174
88 A 3187.5975 1.0270
89 A 3188.2843 1.0007
90 A 3196.2372 22.0039
91 A 3206.1622 5.3336
92 A 3232.4409 0.0795
93 A 3233.4066 0.0879
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.