WebMO Job Summary

198983: C16H12O2 1,4-diphenylbut-2-ene-1,4-dione Ci, 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 C16H12O2
Symmetry CI
Basis 6-311+G(2d,p)
RB3LYP Energy -767.583570671 Hartree
Dipole Moment 0.0000 Debye
Server class (200051)
CPU time 2401.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.5624085 0.05211633776
b 0.1444093 0.00481697575
c 0.1323164 0.00441360002

Partial Charges

Atom Symbol Charge
1 C -0.198847  
2 C -0.042441  
3 C -0.433007  
4 C -0.734553  
5 C 0.927476  
6 C 0.261778  
7 H 0.124426  
8 C -0.047022  
9 C 0.110648  
10 C 0.110648  
11 C -0.047022  
12 C 0.927476  
13 C 0.261778  
14 C -0.198847  
15 C -0.042441  
16 C -0.433007  
17 C -0.734553  
18 H 0.098262  
19 H 0.090845  
20 H 0.092338  
21 H 0.091394  
22 H 0.124426  
23 O -0.471124  
24 H 0.129827  
25 H 0.129827  
26 O -0.471124  
27 H 0.098262  
28 H 0.090845  
29 H 0.092338  
30 H 0.091394  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 134.1367 185.4269
2 C* 139.1055 192.5704
3 C* 132.8998 183.6380
4 C* 134.5412 186.9986
5 C* 144.1175 179.1809
6 C* 135.9338 201.0927
7 H* 8.8224 7.5518
8 C* 193.3120 154.2841
9 C* 138.5390 170.7011
10 C* 138.5390 170.7011
11 C* 193.3120 154.2841
12 C* 144.1175 179.1809
13 C* 135.9338 201.0927
14 C* 134.1367 185.4269
15 C* 139.1055 192.5704
16 C* 132.8998 183.6380
17 C* 134.5412 186.9986
18 H* 8.5282 7.9987
19 H* 7.7658 5.8670
20 H* 7.8726 5.6293
21 H* 7.8062 5.6396
22 H* 8.8224 7.5518
23 O -255.9039 980.8728
24 H* 8.7245 10.3664
25 H* 8.7245 10.3664
26 O -255.9039 980.8728
27 H* 8.5282 7.9987
28 H* 7.7658 5.8670
29 H* 7.8726 5.6293
30 H* 7.8062 5.6396
*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

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