WebMO Job Summary

385243: C13H13N3 chantix, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C13H13N3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -667.458257637 Hartree
ZPE 0.242202 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -667.205134 Hartree
Enthalpy -667.204190 Hartree
Free Energy -667.252732 Hartree
Cv 47.021 cal/mol-K
Entropy 102.165 cal/mol-K
Dipole Moment 2.6837 Debye
Server batch (396427)
CPU time 7321.3 sec

Geometry Sequence Energies

Step Energy  
0 -667.159944911  
1 -667.228185997  
2 -667.303229030  
3 -667.321966456  
4 -667.324500876  
5 -667.331249345  
6 -667.345043107  
7 -667.368435778  
8 -667.393630329  
9 -667.436744835  
10 -667.452675446  
11 -667.452878538  
12 -667.457881402  
13 -667.458141183  
14 -667.458212366  
15 -667.458247727  
16 -667.458255721  
17 -667.458257637  
18 -667.458257637  
19 -667.458257637  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.42126 0.04740813059
b 0.35683 0.01190256761
c 0.32361 0.01079446768

Partial Charges

Atom Symbol Charge
1 C -0.213326  
2 C 0.185901  
3 C -0.252324  
4 C 0.279300  
5 C 0.279276  
6 N -0.468993  
7 C 0.028730  
8 C 0.028731  
9 N -0.468996  
10 H 0.143340  
11 H 0.143338  
12 C -0.252314  
13 C 0.185868  
14 C -0.213358  
15 C -0.107272  
16 N -0.565352  
17 C -0.107303  
18 H 0.114147  
19 H 0.145763  
20 H 0.301430  
21 H 0.145757  
22 H 0.114159  
23 C -0.278059  
24 H 0.148821  
25 H 0.133541  
26 H 0.135961  
27 H 0.138640  
28 H 0.138640  
29 H 0.135956  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 73.3308 1.1470
2 A 94.1870 0.0007
3 A 181.2344 0.1740
4 A 211.5735 0.5571
5 A 233.7832 0.0966
6 A 269.9336 4.6928
7 A 323.9837 0.4408
8 A 354.7083 0.0145
9 A 389.0895 11.8107
10 A 422.6949 2.1479
11 A 448.6223 1.0870
12 A 472.9130 1.7215
13 A 494.2321 0.7480
14 A 506.0903 0.5380
15 A 574.7509 57.3801
16 A 586.4800 0.1840
17 A 611.1958 1.4780
18 A 625.5516 0.2350
19 A 691.9840 32.8500
20 A 730.3257 0.0997
21 A 758.0532 22.2573
22 A 796.7368 0.3145
23 A 807.7348 3.6997
24 A 817.6727 0.0003
25 A 836.8750 3.0048
26 A 866.9638 0.0225
27 A 868.1607 1.0223
28 A 900.7480 11.1979
29 A 911.7815 14.6781
30 A 918.9386 0.0113
31 A 945.3606 8.5985
32 A 951.6314 18.8861
33 A 967.5306 0.5095
34 A 978.4367 0.0022
35 A 989.1673 5.3401
36 A 1041.4640 0.0001
37 A 1058.1347 0.4669
38 A 1062.8695 21.3132
39 A 1080.4398 10.1667
40 A 1120.6521 5.2442
41 A 1123.7094 4.9989
42 A 1166.5640 1.1322
43 A 1171.7233 0.1363
44 A 1203.9008 6.6526
45 A 1239.0124 4.0650
46 A 1239.4521 10.0747
47 A 1251.4566 9.5289
48 A 1260.3074 1.3710
49 A 1261.2977 5.2439
50 A 1297.7155 3.6578
51 A 1323.5556 0.5160
52 A 1331.5795 8.0454
53 A 1342.2118 0.4324
54 A 1354.1682 4.4482
55 A 1373.5827 5.7793
56 A 1392.0587 4.2341
57 A 1392.9638 24.9706
58 A 1431.1344 14.1256
59 A 1486.2186 22.3370
60 A 1501.4338 0.7015
61 A 1502.3922 7.5492
62 A 1525.7243 34.8617
63 A 1526.7523 10.1054
64 A 1530.6278 0.5199
65 A 1546.0728 2.9320
66 A 1611.1980 0.0015
67 A 1624.9596 0.6433
68 A 1693.6843 1.2990
69 A 2926.1388 54.9216
70 A 2932.2789 189.2853
71 A 3060.4533 32.7507
72 A 3070.8502 30.0254
73 A 3072.2660 38.7099
74 A 3094.0050 59.6259
75 A 3095.4946 28.6807
76 A 3105.6348 37.0038
77 A 3160.5633 9.1444
78 A 3179.0738 69.3679
79 A 3202.8437 11.5575
80 A 3204.4052 0.6122
81 A 3528.8832 0.1668
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST