WebMO Job Summary

179461: C13H13N3 chantix Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C13H13N3
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -667.458257431 Hartree
ZPE 0.242205 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -667.205132 Hartree
Enthalpy -667.204188 Hartree
Free Energy -667.252726 Hartree
Cv 47.016 cal/mol-K
Entropy 102.157 cal/mol-K
Dipole Moment 2.6860 Debye
Server batch (181826)
CPU time 3626.5 sec

Geometry Sequence Energies

Step Energy  
0 -667.391445092  
1 -667.446944779  
2 -667.457622553  
3 -667.458137640  
4 -667.458237585  
5 -667.458255777  
6 -667.458257431  
7 -667.458257431  
8 -667.458257431  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.42145 0.04741446831
b 0.35681 0.01190190048
c 0.32360 0.01079413412

Partial Charges

Atom Symbol Charge
1 C -0.213348  
2 C 0.186077  
3 C -0.252423  
4 C 0.279294  
5 C 0.279294  
6 C -0.252423  
7 C 0.186077  
8 C -0.213348  
9 C -0.278091  
10 H 0.148817  
11 H 0.133537  
12 C -0.107389  
13 N -0.565323  
14 C -0.107389  
15 H 0.145775  
16 H 0.114192  
17 H 0.301415  
18 H 0.145775  
19 H 0.114192  
20 H 0.135965  
21 H 0.138628  
22 N -0.469041  
23 C 0.028756  
24 C 0.028756  
25 N -0.469041  
26 H 0.143336  
27 H 0.143336  
28 H 0.138628  
29 H 0.135965  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 73.4443 1.1445
2 A" 94.0707 0.0007
3 A' 181.3087 0.1745
4 A" 211.7427 0.5579
5 A" 233.7299 0.0964
6 A' 270.3259 4.6827
7 A" 324.0176 0.4397
8 A' 354.8680 0.0151
9 A' 389.1861 11.8027
10 A" 422.7397 2.1485
11 A' 448.6789 1.0711
12 A" 472.8815 1.7198
13 A' 494.4215 0.7359
14 A' 506.2386 0.5339
15 A' 574.9799 57.1234
16 A" 586.4920 0.1837
17 A' 611.3081 1.4786
18 A" 625.5703 0.2357
19 A' 692.2468 32.9311
20 A" 730.3449 0.0993
21 A' 758.1351 22.3954
22 A" 796.7857 0.3148
23 A' 807.7895 3.7194
24 A" 817.7097 0.0004
25 A' 836.8987 2.9916
26 A" 866.9521 0.0226
27 A' 868.2855 1.0204
28 A' 900.7756 11.0276
29 A' 911.7998 14.7545
30 A" 919.1066 0.0112
31 A' 945.2960 8.6733
32 A" 951.6550 18.8733
33 A" 967.5438 0.5084
34 A" 978.5875 0.0022
35 A' 989.2212 5.3798
36 A" 1041.4817 0.0000
37 A' 1057.9927 0.4230
38 A' 1063.5057 21.2715
39 A" 1080.4998 10.2002
40 A' 1120.7413 5.2550
41 A" 1123.4059 5.0062
42 A" 1166.6110 1.1170
43 A' 1171.8383 0.1349
44 A" 1203.5569 6.6709
45 A" 1238.9902 4.0473
46 A' 1239.1949 10.0659
47 A" 1251.3781 9.5559
48 A' 1260.3741 1.3973
49 A" 1261.3552 5.1460
50 A" 1297.6778 3.6507
51 A' 1323.5880 0.4918
52 A' 1331.5930 7.9877
53 A" 1342.2728 0.4360
54 A' 1353.8367 4.5110
55 A" 1373.5396 5.7215
56 A" 1392.0414 4.2263
57 A' 1393.2741 25.0205
58 A' 1431.0151 14.0903
59 A' 1486.3313 23.0898
60 A" 1501.3699 1.1575
61 A" 1502.2472 7.0591
62 A' 1525.7695 32.4075
63 A' 1526.8874 12.0505
64 A" 1530.5255 0.5196
65 A' 1546.0210 2.9030
66 A" 1610.7452 0.0011
67 A' 1625.3136 0.6084
68 A" 1694.1788 1.3028
69 A" 2926.4878 54.6370
70 A' 2932.6008 189.0829
71 A' 3060.2422 32.9950
72 A" 3071.0350 29.6959
73 A' 3072.4381 38.7230
74 A" 3093.7036 59.9473
75 A' 3095.1873 28.5508
76 A' 3105.3851 36.9125
77 A" 3160.4533 9.1370
78 A' 3178.9841 69.3694
79 A" 3202.5344 11.5797
80 A' 3204.0966 0.6111
81 A' 3528.3663 0.1660
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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