WebMO Job Summary

379058: C10H15ON (R,S)-ephedrine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H15NO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -520.056166783 Hartree
ZPE 0.236833 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -519.807478 Hartree
Enthalpy -519.806534 Hartree
Free Energy -519.857390 Hartree
Cv 45.587 cal/mol-K
Entropy 107.035 cal/mol-K
Dipole Moment 2.6567 Debye
Server batch (390242)
CPU time 6355.7 sec

Geometry Sequence Energies

Step Energy  
0 -520.019802768  
1 -520.043581416  
2 -520.044824431  
3 -520.045565378  
4 -520.046321264  
5 -520.047224751  
6 -520.047353318  
7 -520.048343461  
8 -520.048682921  
9 -520.049001249  
10 -520.049309076  
11 -520.021187528  
12 -520.049904240  
13 -520.050384006  
14 -520.050997027  
15 -520.052884307  
16 -520.054910612  
17 -520.055902396  
18 -520.056097307  
19 -520.056130768  
20 -520.056165379  
21 -520.056166197  
22 -520.056166883  
23 -520.056166783  
24 -520.056166783  
25 -520.056166783  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.16059 0.07206952484
b 0.49378 0.01647072789
c 0.46850 0.01562747786

Partial Charges

Atom Symbol Charge
1 C 0.088382  
2 C 0.022228  
3 N -0.574016  
4 C -0.304588  
5 H 0.152041  
6 H 0.165226  
7 H 0.128875  
8 H 0.301434  
9 C -0.455847  
10 H 0.144157  
11 H 0.156311  
12 H 0.166178  
13 H 0.111961  
14 C 0.126859  
15 C -0.167496  
16 C -0.133636  
17 C -0.127712  
18 C -0.133727  
19 C -0.179985  
20 H 0.117236  
21 H 0.125902  
22 H 0.125748  
23 H 0.127687  
24 H 0.154085  
25 H 0.108508  
26 O -0.651177  
27 H 0.405365  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 48.1070 0.8615
2 A 65.9206 1.4488
3 A 83.5603 0.3046
4 A 131.9340 0.1500
5 A 206.7802 0.3518
6 A 214.2641 0.4029
7 A 225.2957 3.2211
8 A 251.3747 1.5079
9 A 282.9540 0.1562
10 A 317.0286 4.4874
11 A 354.4444 1.7135
12 A 414.9547 2.7862
13 A 418.3962 1.7488
14 A 461.5651 5.0966
15 A 523.1619 0.7329
16 A 608.5335 83.3845
17 A 629.2507 11.1361
18 A 635.6212 2.6591
19 A 687.7465 1.9503
20 A 716.0313 26.9020
21 A 762.1080 26.4286
22 A 824.9973 54.8256
23 A 837.9349 11.7972
24 A 864.6010 1.7852
25 A 867.8354 41.0656
26 A 925.1894 4.8822
27 A 934.5494 7.0374
28 A 971.5154 0.2886
29 A 997.4058 0.8077
30 A 1018.2322 0.4769
31 A 1024.9041 19.9749
32 A 1056.8237 6.0354
33 A 1070.1637 0.6295
34 A 1096.6964 14.5718
35 A 1101.5338 13.4227
36 A 1135.6741 7.5474
37 A 1154.9477 30.8753
38 A 1191.8012 0.3720
39 A 1194.8022 38.9550
40 A 1206.9285 3.9953
41 A 1219.1898 5.9459
42 A 1237.7199 33.3164
43 A 1281.8927 36.7759
44 A 1333.0889 7.0295
45 A 1347.2390 28.5626
46 A 1364.5970 0.9094
47 A 1377.9113 49.8700
48 A 1398.6880 9.0472
49 A 1439.4410 13.3714
50 A 1463.2751 60.2333
51 A 1483.2380 2.5725
52 A 1499.1366 11.1339
53 A 1514.1384 16.6544
54 A 1524.3627 8.9855
55 A 1529.1499 0.5017
56 A 1535.2674 4.1863
57 A 1546.1707 6.9737
58 A 1549.7948 20.2651
59 A 1644.5281 0.6141
60 A 1666.5479 3.4321
61 A 2916.5813 68.5345
62 A 2955.4318 58.4810
63 A 2975.2386 89.3232
64 A 3069.0926 12.3756
65 A 3096.4984 39.5859
66 A 3132.9468 29.0455
67 A 3140.3781 21.7567
68 A 3148.1015 16.8594
69 A 3167.3083 11.8016
70 A 3181.3416 0.9648
71 A 3191.8751 34.1094
72 A 3205.3768 30.6539
73 A 3231.8288 3.5296
74 A 3466.0038 0.9080
75 A 3608.7093 113.9057
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO.