WebMO Job Summary

300795: C13H13N3 chantix, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C13H13N3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -667.460529827 Hartree
ZPE 0.242552 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -667.207074 Hartree
Enthalpy -667.206130 Hartree
Free Energy -667.254679 Hartree
Cv 46.985 cal/mol-K
Entropy 102.180 cal/mol-K
Dipole Moment 0.9536 Debye
Server batch (308560)
CPU time 6416.3 sec

Geometry Sequence Energies

Step Energy  
0 -667.386943928  
1 -667.445111373  
2 -667.459574013  
3 -667.460360630  
4 -667.460502857  
5 -667.460527749  
6 -667.460529827  
7 -667.460529827  
8 -667.460529827  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.41492 0.04719665096
b 0.35678 0.01190089979
c 0.32412 0.01081147945

Partial Charges

Atom Symbol Charge
1 C -0.140768  
2 N -0.538869  
3 C -0.140761  
4 C -0.194583  
5 C 0.148874  
6 C 0.148846  
7 C -0.194584  
8 C -0.280436  
9 H 0.147866  
10 H 0.135342  
11 H 0.133072  
12 C -0.250896  
13 C 0.278020  
14 C 0.278023  
15 C -0.250911  
16 H 0.143114  
17 N -0.466586  
18 C 0.029726  
19 C 0.029730  
20 N -0.466589  
21 H 0.146787  
22 H 0.146786  
23 H 0.143115  
24 H 0.133070  
25 H 0.145723  
26 H 0.143805  
27 H 0.303515  
28 H 0.145745  
29 H 0.143823  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 71.4635 0.1825
2 A 92.4247 0.0076
3 A 179.6817 2.6553
4 A 207.6154 0.0175
5 A 232.5085 0.1997
6 A 279.8003 2.5270
7 A 321.5708 1.7905
8 A 354.6179 2.8172
9 A 388.6834 4.5503
10 A 421.6391 2.6409
11 A 454.3882 3.7766
12 A 476.8341 0.0190
13 A 496.3037 0.1858
14 A 509.4250 5.4986
15 A 585.8882 0.0014
16 A 605.5623 1.6816
17 A 610.9009 2.1677
18 A 625.9136 0.0172
19 A 730.2804 0.1462
20 A 732.0212 24.9539
21 A 771.4909 77.6574
22 A 793.4692 0.0162
23 A 810.5292 33.0294
24 A 817.6525 0.0022
25 A 825.8731 30.8956
26 A 852.9349 0.0006
27 A 867.5886 5.7744
28 A 880.4058 11.0756
29 A 919.2811 16.6030
30 A 921.2291 0.0648
31 A 935.7214 29.0916
32 A 937.9323 0.0825
33 A 952.4946 22.2714
34 A 964.8622 12.5319
35 A 981.0218 0.0008
36 A 1022.8995 0.0574
37 A 1061.9400 12.3085
38 A 1062.6199 11.0845
39 A 1072.3937 8.3005
40 A 1108.2225 8.7048
41 A 1124.4443 6.4797
42 A 1162.2448 1.6217
43 A 1170.6405 0.8544
44 A 1192.7437 13.0715
45 A 1236.2589 12.4029
46 A 1238.9255 2.4313
47 A 1255.7541 2.2192
48 A 1265.3682 0.1521
49 A 1278.7733 5.8374
50 A 1308.5673 6.4952
51 A 1314.0166 0.0195
52 A 1339.8583 0.9052
53 A 1349.8113 1.3366
54 A 1365.3524 16.1598
55 A 1380.6109 0.0158
56 A 1391.9517 1.9336
57 A 1393.4986 17.8600
58 A 1411.1956 7.8900
59 A 1484.3468 23.9083
60 A 1499.8296 0.0169
61 A 1509.0818 1.2426
62 A 1512.9900 1.8822
63 A 1521.0745 4.6518
64 A 1522.9542 41.9775
65 A 1534.9903 4.4757
66 A 1612.4499 0.0006
67 A 1621.4464 0.2906
68 A 1689.6084 1.6581
69 A 3031.3745 35.8533
70 A 3034.4685 75.0497
71 A 3056.7715 35.7864
72 A 3084.1276 43.9812
73 A 3085.8069 61.4465
74 A 3096.1378 22.0622
75 A 3096.4304 36.6863
76 A 3101.5243 33.8418
77 A 3162.8587 8.3625
78 A 3181.0645 64.3225
79 A 3202.9699 9.7237
80 A 3204.5176 0.5564
81 A 3502.9422 0.4916
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE