WebMO Job Summary

127642: C15H13ON 3,4-diphenyl-isoxazoline, 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 C15H13NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -709.546449629 Hartree
ZPE 0.241995 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -709.291139 Hartree
Enthalpy -709.290195 Hartree
Free Energy -709.346418 Hartree
Cv 52.861 cal/mol-K
Entropy 118.333 cal/mol-K
Dipole Moment 3.3098 Debye
Server class (128439)
CPU time 44937.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -709.489966723  
1 -709.536075757  
2 -709.546026170  
3 -709.546381715  
4 -709.546435897  
5 -709.546446007  
6 -709.546448200  
7 -709.546448802  
8 -709.546449031  
9 -709.546449297  
10 -709.546449496  
11 -709.546449580  
12 -709.546449629  
13 -709.546449629  
14 -709.546449629  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.69965 0.02333781192
b 0.35915 0.01197995448
c 0.27700 0.00923972544

Partial Charges

Atom Symbol Charge
1 C -0.326540  
2 O 0.068826  
3 N -0.553628  
4 C 0.453044  
5 C -0.152767  
6 H 0.093972  
7 C 1.468202  
8 C -0.272464  
9 C -0.215333  
10 C -0.088116  
11 C -0.352707  
12 C -0.813698  
13 H 0.121289  
14 H 0.088644  
15 H 0.085594  
16 H 0.085681  
17 H 0.085198  
18 C 0.938446  
19 C -0.066048  
20 C -0.373547  
21 C -0.035544  
22 C -0.490032  
23 C -0.488185  
24 H 0.102489  
25 H 0.085390  
26 H 0.086578  
27 H 0.087671  
28 H 0.123380  
29 H 0.121361  
30 H 0.132843  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 29.3365 0.1673
2 A 36.4869 0.2257
3 A 44.1771 0.6431
4 A 93.5488 5.6258
5 A 127.3043 1.7218
6 A 149.6757 2.1048
7 A 189.2241 2.1166
8 A 260.9226 0.4861
9 A 290.4015 1.5091
10 A 318.6914 0.1076
11 A 360.3255 0.2188
12 A 411.9929 0.0438
13 A 415.4769 0.0284
14 A 436.2217 8.9118
15 A 471.3848 0.4185
16 A 530.4937 15.0453
17 A 563.3826 20.5401
18 A 634.2961 0.0062
19 A 635.9222 0.2661
20 A 666.5448 3.3987
21 A 689.4616 12.2859
22 A 703.6270 39.5232
23 A 713.9853 42.3845
24 A 764.9761 18.2130
25 A 772.0636 20.0697
26 A 791.5458 16.4130
27 A 814.2814 3.7408
28 A 853.1904 0.1534
29 A 856.5881 0.1595
30 A 892.4032 24.3848
31 A 922.7086 62.1120
32 A 930.1330 19.6007
33 A 935.4005 13.3833
34 A 952.8736 75.3660
35 A 981.8563 0.4169
36 A 984.2027 0.0116
37 A 1000.8005 1.9467
38 A 1002.5723 0.1276
39 A 1003.6739 0.7886
40 A 1015.7054 2.6722
41 A 1022.4776 0.8070
42 A 1029.7932 6.0296
43 A 1052.5908 4.6755
44 A 1053.9044 4.1019
45 A 1082.0397 0.3901
46 A 1107.2708 7.9616
47 A 1107.8536 0.8879
48 A 1184.0384 0.0240
49 A 1185.0045 0.0340
50 A 1198.7933 1.2262
51 A 1207.8670 1.5814
52 A 1208.7347 0.1840
53 A 1216.8250 3.1053
54 A 1244.8330 6.6242
55 A 1292.7067 0.6254
56 A 1319.2626 2.0156
57 A 1344.0433 31.9695
58 A 1346.0346 0.2466
59 A 1360.8700 1.1549
60 A 1370.7068 16.2916
61 A 1380.5914 1.9097
62 A 1480.2257 8.9650
63 A 1490.0671 5.5752
64 A 1505.3216 2.0760
65 A 1531.6355 11.3352
66 A 1534.2526 5.1612
67 A 1605.2466 3.2153
68 A 1622.1506 0.8351
69 A 1632.7138 9.3256
70 A 1641.1325 3.4241
71 A 1644.5633 0.7732
72 A 3026.1030 51.5567
73 A 3067.6905 12.9994
74 A 3119.2104 14.2107
75 A 3149.5290 7.7971
76 A 3162.2745 0.1947
77 A 3162.4312 0.4186
78 A 3170.3806 8.4040
79 A 3171.7943 9.3482
80 A 3178.2719 16.7797
81 A 3183.4458 21.1702
82 A 3187.8296 13.8154
83 A 3194.0484 7.5522
84 A 3199.1120 3.2033
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.