WebMO Job Summary

127809: C15H13ON 3,5-diphenyl-isoxazoline, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method B3LYP
Stoichiometry C15H13NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -709.550873758 Hartree
Dipole Moment 3.2528 Debye
Server class (128606)
CPU time 3354.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.5251315 0.05087291089
b 0.1976657 0.00659341804
c 0.1912338 0.00637887295

Partial Charges

Atom Symbol Charge
1 C -0.584852  
2 C 0.166348  
3 O 0.047438  
4 N -0.563134  
5 C 0.716219  
6 C 0.647157  
7 C 0.012587  
8 C -0.183100  
9 C -0.150745  
10 C -0.150316  
11 C -0.934159  
12 H 0.092200  
13 H 0.085046  
14 H 0.087207  
15 H 0.088051  
16 H 0.123403  
17 C 0.918659  
18 C -0.349739  
19 C -0.411233  
20 C -0.052317  
21 C -0.173050  
22 C -0.229561  
23 H 0.076281  
24 H 0.085638  
25 H 0.084995  
26 H 0.087004  
27 H 0.108717  
28 H 0.092625  
29 H 0.129683  
30 H 0.132948  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 49.0894 49.6914
2 C* 90.9294 67.4021
3 O 34.9957 231.8723
4 N -159.8567 282.8021
5 C* 161.2364 100.1943
6 C* 137.5399 184.1637
7 C* 132.0759 184.9230
8 C* 133.8170 185.1711
9 C* 134.1293 185.7714
10 C* 133.0561 183.3649
11 C* 131.1215 172.5764
12 H* 7.3110 9.8254
13 H* 7.5583 5.7031
14 H* 7.5845 4.8866
15 H* 7.6515 5.3329
16 H* 8.7511 8.2654
17 C* 149.6486 193.1526
18 C* 131.4680 188.9084
19 C* 134.6051 187.0504
20 C* 133.0054 184.4928
21 C* 132.7153 182.8797
22 C* 132.1295 167.3720
23 H* 7.4811 7.6224
24 H* 7.5908 5.0670
25 H* 7.6016 4.6755
26 H* 7.7300 5.7436
27 H* 7.9725 9.6072
28 H* 5.6780 6.4832
29 H* 3.5681 5.5839
30 H* 3.1251 4.2785
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field MHz
Proton-proton coupling Hz

Quote

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