WebMO Job Summary

514816: C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H15N3O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -629.545807732 Hartree
ZPE 0.249843 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -629.283218 Hartree
Enthalpy -629.282274 Hartree
Free Energy -629.335292 Hartree
Cv 49.798 cal/mol-K
Entropy 111.587 cal/mol-K
Dipole Moment 1.2655 Debye
Server batch (527856)
CPU time 8430.5 sec

Geometry Sequence Energies

Step Energy  
0 -629.542877632  
1 -629.545472793  
2 -629.545683599  
3 -629.545732074  
4 -629.545794268  
5 -629.545805837  
6 -629.545807130  
7 -629.545807446  
8 -629.545807673  
9 -629.545807709  
10 -629.545807732  
11 -629.545807732  
12 -629.545807732  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.09559 0.03654494871
b 0.47727 0.01592001357
c 0.37360 0.01246195460

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 45.7902 0.8128
2 A 60.6167 2.1361
3 A 100.6609 1.0997
4 A 131.0957 2.1163
5 A 155.1529 1.7889
6 A 183.6926 4.6961
7 A 224.7410 1.5723
8 A 240.3711 3.6287
9 A 292.5187 12.9775
10 A 311.9471 118.9681
11 A 355.1206 10.5246
12 A 357.0119 7.3412
13 A 372.1739 47.9109
14 A 415.4280 2.7190
15 A 438.9338 9.5103
16 A 463.3731 2.5202
17 A 541.6142 9.5281
18 A 569.8449 3.1717
19 A 597.0597 17.2867
20 A 656.1337 5.1305
21 A 716.9731 8.7141
22 A 772.8659 5.8572
23 A 784.6037 16.1386
24 A 794.2252 25.0720
25 A 832.2854 5.9780
26 A 873.1411 4.7228
27 A 899.5178 24.5607
28 A 905.3455 245.0070
29 A 912.0357 12.7321
30 A 946.2103 5.9852
31 A 963.5246 0.9058
32 A 971.5661 1.2406
33 A 987.7243 6.9255
34 A 993.4929 54.9729
35 A 1022.2820 5.0872
36 A 1068.2739 4.1206
37 A 1081.2155 1.4069
38 A 1104.1123 12.1951
39 A 1142.7074 12.9315
40 A 1145.8652 3.8512
41 A 1175.8230 25.2683
42 A 1190.8888 4.6812
43 A 1199.2086 6.7938
44 A 1206.0951 5.7455
45 A 1219.6098 22.3383
46 A 1252.3103 25.1807
47 A 1269.1758 21.5011
48 A 1295.7993 24.6652
49 A 1311.1538 9.8827
50 A 1338.1408 17.6656
51 A 1350.7560 13.4524
52 A 1367.0093 44.5565
53 A 1389.4121 5.4216
54 A 1397.3277 25.7225
55 A 1407.7730 44.4814
56 A 1412.8053 84.7985
57 A 1441.2507 5.5765
58 A 1478.1432 422.9803
59 A 1498.8218 2.2533
60 A 1512.6420 1.0581
61 A 1517.2575 2.4944
62 A 1537.0706 1.1430
63 A 1548.3450 5.3359
64 A 1611.6379 38.4470
65 A 1651.4382 101.1149
66 A 1702.4252 14.7591
67 A 3019.6615 48.2669
68 A 3040.1073 16.5605
69 A 3053.5080 47.8975
70 A 3060.6933 56.0264
71 A 3061.4241 28.7530
72 A 3080.3365 18.7729
73 A 3096.4987 22.5247
74 A 3102.6237 35.2303
75 A 3116.5846 35.2425
76 A 3162.1974 32.7820
77 A 3185.1891 16.2359
78 A 3213.0938 26.7525
79 A 3469.0565 0.5974
80 A 3557.2849 0.0982
81 A 3736.4906 10.2882
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH