WebMO Job Summary

385895: 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 -667.45825763 Hartree
ZPE 0.242202 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -667.205134 Hartree
Enthalpy -667.204190 Hartree
Free Energy -667.252731 Hartree
Cv 47.020 cal/mol-K
Entropy 102.163 cal/mol-K
Dipole Moment 2.6839 Debye
Server batch (397080)
CPU time 1672.4 sec

Geometry Sequence Energies

Step Energy  
0 -667.458257630  
1 -667.458257630  
2 -667.458257630  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.42127 0.04740846416
b 0.35682 0.01190223404
c 0.32361 0.01079446768

Partial Charges

Atom Symbol Charge
1 C -0.213343  
2 C 0.185899  
3 C -0.252329  
4 C 0.279293  
5 C 0.279293  
6 N -0.468993  
7 C 0.028730  
8 C 0.028730  
9 N -0.468993  
10 H 0.143339  
11 H 0.143339  
12 C -0.252329  
13 C 0.185899  
14 C -0.213343  
15 C -0.107298  
16 N -0.565333  
17 C -0.107298  
18 H 0.114151  
19 H 0.145747  
20 H 0.301430  
21 H 0.145747  
22 H 0.114151  
23 C -0.278059  
24 H 0.148823  
25 H 0.133545  
26 H 0.135958  
27 H 0.138643  
28 H 0.138643  
29 H 0.135958  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 73.3479 1.1472
2 A" 94.2108 0.0007
3 A' 181.2330 0.1738
4 A" 211.6107 0.5573
5 A" 233.7845 0.0968
6 A' 269.9647 4.6920
7 A" 324.0119 0.4402
8 A' 354.7255 0.0145
9 A' 389.0953 11.8090
10 A" 422.7137 2.1485
11 A' 448.6376 1.0876
12 A" 472.9179 1.7218
13 A' 494.2787 0.7474
14 A' 506.0967 0.5382
15 A' 574.7657 57.3721
16 A" 586.4823 0.1844
17 A' 611.1985 1.4786
18 A" 625.5508 0.2351
19 A' 692.0010 32.8544
20 A" 730.3270 0.0996
21 A' 758.0643 22.2556
22 A" 796.7428 0.3146
23 A' 807.7460 3.7078
24 A" 817.6796 0.0004
25 A' 836.8769 3.0090
26 A" 866.9417 0.0224
27 A' 868.1851 1.0119
28 A' 900.7841 11.2338
29 A' 911.8228 14.6507
30 A" 918.9754 0.0108
31 A' 945.3810 8.6081
32 A" 951.6366 18.8901
33 A" 967.5684 0.5056
34 A" 978.4496 0.0015
35 A' 989.1882 5.3380
36 A" 1041.4771 0.0001
37 A' 1058.1252 0.4668
38 A' 1062.8773 21.3138
39 A" 1080.4561 10.1622
40 A' 1120.6670 5.2443
41 A" 1123.7476 4.9991
42 A" 1166.5922 1.1321
43 A' 1171.7391 0.1363
44 A" 1203.9297 6.6578
45 A" 1239.0178 4.0645
46 A' 1239.4666 10.0803
47 A" 1251.4451 9.5482
48 A' 1260.3477 1.3734
49 A" 1261.3114 5.2232
50 A" 1297.7548 3.6553
51 A' 1323.5821 0.5105
52 A' 1331.5865 8.0501
53 A" 1342.2324 0.4337
54 A' 1354.1712 4.4566
55 A" 1373.6129 5.7762
56 A" 1392.0738 4.2367
57 A' 1392.9794 24.9569
58 A' 1431.1798 14.1353
59 A' 1486.2410 22.3198
60 A" 1501.4473 0.7003
61 A" 1502.4059 7.5529
62 A' 1525.7395 34.8411
63 A' 1526.7634 10.1433
64 A" 1530.6737 0.5210
65 A' 1546.1142 2.9316
66 A" 1611.1906 0.0015
67 A' 1624.9669 0.6442
68 A" 1693.6981 1.2990
69 A" 2926.2228 54.8883
70 A' 2932.3602 189.3280
71 A' 3060.4368 32.4042
72 A" 3070.3682 30.2187
73 A' 3071.7926 38.9114
74 A" 3093.8857 59.4835
75 A' 3095.3773 28.7461
76 A' 3105.6229 37.0717
77 A" 3160.5315 9.1446
78 A' 3179.0424 69.3680
79 A" 3202.7554 11.5583
80 A' 3204.3167 0.6111
81 A' 3528.8717 0.1667
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN