WebMO Job Summary

385177: C9H21ON (3S,5S)-5-amino-2-methyl-3-octanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H21NO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -485.58221809 Hartree
ZPE 0.298580 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -485.269616 Hartree
Enthalpy -485.268672 Hartree
Free Energy -485.323953 Hartree
Cv 52.206 cal/mol-K
Entropy 116.348 cal/mol-K
Dipole Moment 3.2438 Debye
Server batch (396362)
CPU time 3012 sec

Geometry Sequence Energies

Step Energy  
0 -485.573136820  
1 -485.581250614  
2 -485.581010792  
3 -485.581921808  
4 -485.581638898  
5 -485.582143755  
6 -485.582194576  
7 -485.582209273  
8 -485.582216847  
9 -485.582217773  
10 -485.582217855  
11 -485.582218108  
12 -485.582218090  
13 -485.582218090  
14 -485.582218090  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.47340 0.08250374331
b 0.40422 0.01348332786
c 0.36782 0.01226915455

Partial Charges

Atom Symbol Charge
1 C -0.441522  
2 C -0.256337  
3 C -0.249527  
4 C 0.011923  
5 C -0.296018  
6 C 0.179241  
7 C -0.080853  
8 C -0.444716  
9 H 0.129672  
10 H 0.171342  
11 H 0.128079  
12 C -0.453744  
13 H 0.142363  
14 H 0.135456  
15 H 0.142030  
16 H 0.124369  
17 O -0.662292  
18 H 0.417515  
19 H 0.094245  
20 H 0.123870  
21 H 0.137408  
22 H 0.146059  
23 N -0.751538  
24 H 0.300498  
25 H 0.310942  
26 H 0.119995  
27 H 0.133202  
28 H 0.136287  
29 H 0.118624  
30 H 0.144751  
31 H 0.145731  
32 H 0.142944  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 45.7962 0.0600
2 A 70.9721 0.6942
3 A 84.7695 0.1177
4 A 97.2760 1.7905
5 A 108.1495 1.7297
6 A 151.0113 2.6142
7 A 193.9209 0.7833
8 A 223.8007 0.2505
9 A 230.0766 0.2478
10 A 249.4602 0.0372
11 A 253.4655 0.5643
12 A 293.1786 3.6630
13 A 317.3237 0.4234
14 A 355.1238 16.0433
15 A 361.5095 2.3576
16 A 378.0119 8.7531
17 A 411.5554 5.9699
18 A 468.9934 2.7653
19 A 485.7646 7.1378
20 A 527.9712 4.0793
21 A 613.2467 7.2477
22 A 730.2052 106.8975
23 A 753.9437 3.4867
24 A 809.1408 2.1302
25 A 855.7947 6.3424
26 A 876.4858 26.5012
27 A 895.1555 19.7791
28 A 920.1586 10.6285
29 A 940.6208 3.0042
30 A 951.5391 128.8098
31 A 957.7825 6.3740
32 A 977.9275 2.1476
33 A 1018.6577 11.7753
34 A 1035.6232 16.0717
35 A 1052.2271 1.5248
36 A 1088.0902 16.7174
37 A 1093.2915 19.2905
38 A 1120.6334 1.6666
39 A 1136.3513 32.6557
40 A 1172.3806 23.6339
41 A 1188.2266 10.3906
42 A 1204.4983 5.5505
43 A 1207.0316 19.2125
44 A 1262.1492 3.0479
45 A 1294.8981 1.3258
46 A 1302.3744 17.2260
47 A 1325.5641 5.4888
48 A 1344.6347 8.5919
49 A 1356.0068 1.8258
50 A 1366.0176 0.4144
51 A 1383.3175 31.4265
52 A 1389.3768 5.1581
53 A 1406.7839 16.1897
54 A 1416.5137 2.4473
55 A 1424.1832 2.0318
56 A 1439.0899 8.1367
57 A 1441.8471 1.5777
58 A 1444.8395 3.0707
59 A 1474.4341 43.2322
60 A 1506.7003 0.6794
61 A 1515.1748 4.1484
62 A 1519.7587 3.7572
63 A 1523.0309 0.8531
64 A 1523.6209 1.3634
65 A 1529.6423 6.5186
66 A 1535.0224 3.5924
67 A 1539.4928 2.7503
68 A 1546.5826 11.5077
69 A 1689.6066 29.3500
70 A 2951.6440 41.1484
71 A 3008.1174 7.9287
72 A 3016.2420 18.6729
73 A 3023.3031 21.9955
74 A 3025.2137 29.5810
75 A 3036.7468 22.4240
76 A 3040.1407 6.9213
77 A 3042.5166 55.0390
78 A 3043.9904 37.7029
79 A 3048.7288 10.1197
80 A 3062.0627 10.1331
81 A 3074.7819 80.2900
82 A 3095.4335 10.9083
83 A 3103.2193 75.0947
84 A 3108.9579 58.5564
85 A 3113.9541 41.8895
86 A 3117.1506 41.8541
87 A 3151.6077 15.5302
88 A 3456.9180 0.3549
89 A 3547.7505 0.0531
90 A 3585.2307 179.6818
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR