WebMO Job Summary

134262: C16H14 (1E,3Z)-1,4-diphenylbuta-1,3-diene Cs, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Method B3LYP
Stoichiometry C16H14
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -618.10981969 Hartree
Dipole Moment 0.3880 Debye
Server class (135208)
CPU time 143.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.5217695 0.05076076664
b 0.1841792 0.00614355682
c 0.1642946 0.00548027796

Partial Charges

Atom Symbol Charge
1 C -0.223927  
2 C -0.133968  
3 C -0.102655  
4 C -0.194895  
5 C 0.173799  
6 C -0.177474  
7 C -0.130199  
8 C -0.128671  
9 C -0.130396  
10 C -0.192791  
11 H 0.129485  
12 H 0.131637  
13 H 0.131176  
14 H 0.131378  
15 H 0.127737  
16 H 0.126715  
17 H 0.138413  
18 H 0.123158  
19 C 0.191059  
20 C -0.194830  
21 C -0.127798  
22 C -0.130474  
23 C -0.128282  
24 C -0.185636  
25 H 0.131739  
26 H 0.129820  
27 H 0.130359  
28 H 0.130561  
29 H 0.130171  
30 H 0.124790  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 124.5490 111.8489
2 C* 124.6600 118.9585
3 C* 118.1633 146.4590
4 C* 131.4522 108.7226
5 C* 129.8873 179.9785
6 C* 116.8854 161.0469
7 C* 121.7718 163.9915
8 C* 121.0674 164.5372
9 C* 121.9857 164.0547
10 C* 124.8017 146.9375
11 H* 6.8664 6.3535
12 H* 7.1614 4.5529
13 H* 7.0474 4.2365
14 H* 7.2387 5.2485
15 H* 7.6592 8.0176
16 H* 6.0642 7.4548
17 H* 7.6430 10.6647
18 H* 5.9938 6.9771
19 C* 131.3990 175.6797
20 C* 126.8769 145.7050
21 C* 121.6226 163.4402
22 C* 120.1649 164.4965
23 C* 121.6678 163.5707
24 C* 120.6442 156.7450
25 H* 7.8694 8.8537
26 H* 7.2625 5.4865
27 H* 7.0320 4.2615
28 H* 7.1616 4.5374
29 H* 6.8836 6.4365
30 H* 5.8714 7.4808
*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

WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON.