WebMO Job Summary

379822: C17H16O 5,5-diphenylpent-4-en-2-one, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C17H16O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -732.870075357 Hartree
Dipole Moment 2.9545 Debye
Server class (381215)
CPU time 5485.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.4408863 0.01470638397
b 0.3299921 0.01100735163
c 0.2056460 0.00685961219

Partial Charges

Atom Symbol Charge
1 C -0.588715  
2 C 0.488062  
3 C -0.517047  
4 C 0.036135  
5 C 0.590012  
6 C 0.996044  
7 C -0.372060  
8 C -0.150705  
9 C -0.150692  
10 C -0.250239  
11 C -0.598308  
12 H 0.103439  
13 H 0.082644  
14 H 0.083406  
15 H 0.084224  
16 H 0.109434  
17 C 0.623773  
18 C -0.319316  
19 C -0.232390  
20 C -0.069688  
21 C -0.246028  
22 C -0.580246  
23 H 0.099929  
24 H 0.085813  
25 H 0.084928  
26 H 0.084973  
27 H 0.092185  
28 H 0.126633  
29 H 0.145331  
30 H 0.150837  
31 O -0.416438  
32 H 0.146270  
33 H 0.147251  
34 H 0.130549  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 30.8763 57.3424
2 C* 212.2404 181.0672
3 C* 46.7624 52.1199
4 C* 130.2988 148.9270
5 C* 154.1845 145.6357
6 C* 151.4978 195.6166
7 C* 133.3846 171.4835
8 C* 133.4227 182.4068
9 C* 132.1144 182.7156
10 C* 132.5012 182.0208
11 C* 134.8653 180.5353
12 H* 6.9449 11.8597
13 H* 7.3565 6.0262
14 H* 7.4694 4.6869
15 H* 7.6155 5.5202
16 H* 8.1251 8.3799
17 C* 149.0375 193.5798
18 C* 136.4325 173.0242
19 C* 132.2957 182.2551
20 C* 132.1181 184.6885
21 C* 133.4043 184.8444
22 C* 136.2570 181.9117
23 H* 7.2956 9.5563
24 H* 7.5791 5.3589
25 H* 7.5829 4.3241
26 H* 7.6776 5.0468
27 H* 7.6117 7.9584
28 H* 6.8513 7.0744
29 H* 3.3124 5.6625
30 H* 3.5313 9.3875
31 O -311.3574 984.5990
32 H* 1.8355 7.3652
33 H* 1.8887 3.8407
34 H* 2.2179 3.9337
*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

ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.