WebMO Job Summary

33158: C17H19O3N, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C17H19NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -939.965288626 Hartree
ZPE 0.327128 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -939.618293 Hartree
Enthalpy -939.617349 Hartree
Free Energy -939.689453 Hartree
Cv 75.174 cal/mol-K
Entropy 151.757 cal/mol-K
Dipole Moment 5.5868 Debye
Server class (33595)
CPU time 149378 sec

Geometry Sequence Energies

Step Energy (au)  
0 -939.918907015  
1 -939.954895836  
2 -939.959645474  
3 -939.959845368  
4 -939.961058322  
5 -939.961654930  
6 -939.962157098  
7 -939.962605164  
8 -939.962916426  
9 -939.963816831  
10 -939.960099474  
11 -939.964335329  
12 -939.964723647  
13 -939.964863054  
14 -939.964929473  
15 -939.965017474  
16 -939.965088219  
17 -939.965156401  
18 -939.965205912  
19 -939.965239730  
20 -939.965255677  
21 -939.965301494  
22 -939.965308180  
23 -939.965286633  
24 -939.965311382  
25 -939.965311700  
26 -939.965311785  
27 -939.965311820  
28 -939.965311916  
29 -939.965287982  
30 -939.965288178  
31 -939.965288635  
32 -939.965288626  
33 -939.965288626  
34 -939.965288626  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.39025 0.01301733882
b 0.23048 0.00768798527
c 0.16612 0.00554116675

Partial Charges

Atom Symbol Charge
1 C -0.533431  
2 C 0.400715  
3 C -0.146886  
4 C -0.100048  
5 C -0.218576  
6 N 0.181082  
7 C -0.498632  
8 C 1.208454  
9 C 0.040066  
10 C 0.167742  
11 C 0.040132  
12 C -0.474103  
13 C -0.563997  
14 H 0.130102  
15 H 0.081698  
16 H 0.085949  
17 O -0.552936  
18 C -0.129509  
19 H 0.138517  
20 H 0.139658  
21 H 0.137473  
22 O -0.479454  
23 H 0.316936  
24 H 0.148589  
25 H 0.174320  
26 C 0.571050  
27 O -0.497417  
28 C -0.529741  
29 H 0.143688  
30 H 0.143480  
31 H 0.144895  
32 C -0.153035  
33 C -0.270585  
34 H 0.080268  
35 H 0.094890  
36 H 0.107293  
37 H 0.081381  
38 H 0.117289  
39 H 0.132713  
40 H 0.139971  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -23.8990 0.0934
2 A 16.3786 0.0868
3 A 19.1063 0.4199
4 A 28.7616 0.4836
5 A 50.7883 2.5785
6 A 62.7138 1.4290
7 A 76.0242 2.0176
8 A 84.2650 3.6024
9 A 99.0522 0.5463
10 A 129.5813 1.3625
11 A 159.6234 0.3111
12 A 162.9988 3.4526
13 A 192.3647 0.6139
14 A 223.1176 0.4838
15 A 236.0214 1.3079
16 A 265.4037 1.3511
17 A 313.2082 0.7639
18 A 323.9414 2.1203
19 A 337.0347 1.7203
20 A 360.0560 2.6944
21 A 369.3962 2.7912
22 A 403.1365 8.5058
23 A 426.2974 0.0047
24 A 437.3109 88.6353
25 A 446.0807 1.4082
26 A 476.9329 1.2257
27 A 504.8759 4.6902
28 A 533.6089 2.7065
29 A 557.4992 18.7075
30 A 561.1566 9.4055
31 A 575.0822 9.8255
32 A 590.3435 3.6587
33 A 598.5287 17.0574
34 A 631.8434 8.7143
35 A 659.8734 0.9811
36 A 698.8234 3.8641
37 A 721.1171 13.4266
38 A 744.5475 8.3155
39 A 755.2800 63.0172
40 A 805.3915 4.1654
41 A 817.2358 0.4000
42 A 839.8305 11.2289
43 A 844.7519 2.8620
44 A 847.4418 7.0981
45 A 888.9790 3.3147
46 A 893.4995 1.2026
47 A 918.3589 28.5499
48 A 965.5447 0.2761
49 A 974.8435 5.5961
50 A 978.7956 0.7416
51 A 981.6460 22.8375
52 A 1006.9677 1.2110
53 A 1031.6330 13.6679
54 A 1043.6350 2.2478
55 A 1055.6888 3.8815
56 A 1065.3339 3.2570
57 A 1086.5858 77.0424
58 A 1102.4205 47.9328
59 A 1114.9750 53.5869
60 A 1133.9659 5.7298
61 A 1172.6135 0.7461
62 A 1190.2876 5.0861
63 A 1200.7841 0.0518
64 A 1208.4957 14.7072
65 A 1227.6316 1.9005
66 A 1234.3593 36.1767
67 A 1240.8843 82.9269
68 A 1249.2376 64.6724
69 A 1276.2866 253.3031
70 A 1303.2289 39.3099
71 A 1306.2713 11.3294
72 A 1326.8606 109.5586
73 A 1338.2293 1.7875
74 A 1389.8201 22.2674
75 A 1393.0079 57.4144
76 A 1394.1724 14.6462
77 A 1415.1786 152.8767
78 A 1416.7577 21.2105
79 A 1438.3755 2.9127
80 A 1471.4277 10.3561
81 A 1475.2590 42.4706
82 A 1478.2230 15.1970
83 A 1483.4657 14.0861
84 A 1487.4653 6.4683
85 A 1491.3481 9.0683
86 A 1496.4731 9.5052
87 A 1504.0195 57.9577
88 A 1510.6196 69.7754
89 A 1519.0874 15.5351
90 A 1548.3324 82.0910
91 A 1608.7384 2.9453
92 A 1627.0533 19.2030
93 A 1647.5880 9.1970
94 A 1655.1195 14.1017
95 A 1704.1257 373.0841
96 A 3011.7442 55.3939
97 A 3024.0479 31.1226
98 A 3047.2294 5.6619
99 A 3070.6844 29.8218
100 A 3070.9239 12.6434
101 A 3082.5051 10.6619
102 A 3100.2577 15.5404
103 A 3105.5320 6.9785
104 A 3129.8348 4.5260
105 A 3132.1034 17.5400
106 A 3144.6540 11.5734
107 A 3155.0320 11.9576
108 A 3158.3244 13.9066
109 A 3172.5080 5.4981
110 A 3178.2716 8.2776
111 A 3184.6580 3.5443
112 A 3187.8255 2.9550
113 A 3200.8024 9.2299
114 A 3775.0046 109.8685
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

QUANTUM MECHANICS IS BOHRING -- M.S. GORDON