WebMO Job Summary

556548: C16H13O2N 3,5-diarylisoxazole, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C16H13NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -822.683470383 Hartree
ZPE 0.253181 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -822.414823 Hartree
Enthalpy -822.413879 Hartree
Free Energy -822.476555 Hartree
Cv 59.963 cal/mol-K
Entropy 131.913 cal/mol-K
Dipole Moment 1.7067 Debye
Server batch (569611)
CPU time 15058.9 sec

Geometry Sequence Energies

Step Energy  
0 -822.612358620  
1 -822.658010507  
2 -822.678807631  
3 -822.682232631  
4 -822.683284891  
5 -822.683305590  
6 -822.683438903  
7 -822.683463552  
8 -822.683465681  
9 -822.683469350  
10 -822.683469824  
11 -822.683470042  
12 -822.683470148  
13 -822.683470229  
14 -822.683470237  
15 -822.683470269  
16 -822.683470327  
17 -822.683470362  
18 -822.683470383  
19 -822.683470383  
20 -822.683470383  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.77272 0.05913157428
b 0.12663 0.00422392214
c 0.11828 0.00394539612

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 8.3299 2.4508
2 A 21.4542 0.7421
3 A 51.4306 0.4733
4 A 60.0218 0.9153
5 A 83.4069 2.6194
6 A 117.9643 2.5563
7 A 155.1073 2.5772
8 A 194.1903 0.3697
9 A 206.7659 0.0115
10 A 247.0314 0.0264
11 A 273.2700 0.0961
12 A 299.6003 1.1751
13 A 375.1918 1.4326
14 A 399.2925 3.6167
15 A 400.0673 0.0903
16 A 410.6067 0.0008
17 A 420.9729 0.0414
18 A 498.8554 6.1032
19 A 500.9159 3.3014
20 A 517.7894 5.8163
21 A 540.5904 3.6233
22 A 621.7053 22.1955
23 A 633.1789 0.4132
24 A 651.9060 1.8365
25 A 670.3008 0.1044
26 A 698.7891 23.1117
27 A 704.4364 3.8797
28 A 705.8179 19.0772
29 A 739.8579 0.0486
30 A 777.1736 64.3892
31 A 802.7431 10.4272
32 A 817.4205 3.1182
33 A 828.5864 0.5009
34 A 850.4365 42.2897
35 A 856.3950 0.3340
36 A 931.5573 2.4072
37 A 950.0983 0.1007
38 A 967.2918 5.8067
39 A 968.9027 28.7855
40 A 969.6488 0.3843
41 A 970.0411 0.1075
42 A 972.5598 28.4837
43 A 999.7571 0.1373
44 A 1018.2054 0.1420
45 A 1032.4840 0.0683
46 A 1056.6356 4.4573
47 A 1076.8829 59.0747
48 A 1079.2254 4.6260
49 A 1111.7152 5.6324
50 A 1128.8074 1.8352
51 A 1150.0016 6.9948
52 A 1184.5520 0.7450
53 A 1195.2924 0.0960
54 A 1212.9712 84.0115
55 A 1217.7258 2.2468
56 A 1218.3050 12.8828
57 A 1255.7618 0.9867
58 A 1298.1955 15.0890
59 A 1305.8349 316.4989
60 A 1339.2321 6.7469
61 A 1353.1779 15.0677
62 A 1356.4620 29.1808
63 A 1373.8942 2.5292
64 A 1439.3767 79.3520
65 A 1469.7057 140.3312
66 A 1497.6926 54.9909
67 A 1501.0007 2.3384
68 A 1505.4379 8.4453
69 A 1521.3994 5.6544
70 A 1534.2829 62.0681
71 A 1545.6223 54.1486
72 A 1579.9139 67.6683
73 A 1620.3379 30.5142
74 A 1633.7426 21.7270
75 A 1650.4556 54.6473
76 A 1667.1369 7.1551
77 A 1674.4994 114.0603
78 A 3028.2219 66.6855
79 A 3088.4916 41.5568
80 A 3159.3635 29.0340
81 A 3185.7074 1.9052
82 A 3194.2286 5.5784
83 A 3197.5080 14.0678
84 A 3203.7248 29.1878
85 A 3212.5763 24.1553
86 A 3215.6859 5.4719
87 A 3218.4510 8.4092
88 A 3226.9520 3.7294
89 A 3230.7467 9.9960
90 A 3294.5231 1.2152
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown