WebMO Job Summary

198995: C16H12O2 cis-1,4-diphenylbut-2-ene-1,4-dione C1, 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -767.575415339 Hartree
Dipole Moment 4.1302 Debye
Server class (200063)
CPU time 3201.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.0350075 0.03452413403
b 0.1931540 0.00644292392
c 0.1802142 0.00601129866

Partial Charges

Atom Symbol Charge
1 C -0.229834  
2 C -0.034733  
3 C -0.319429  
4 C -0.522401  
5 C 0.664940  
6 C 0.139685  
7 H 0.123437  
8 C 0.237347  
9 C -0.148821  
10 C -0.119535  
11 C 0.340430  
12 C 0.678503  
13 C 0.303177  
14 C -0.212099  
15 C -0.059658  
16 C -0.338522  
17 C -0.738666  
18 H 0.090564  
19 H 0.088778  
20 H 0.091927  
21 H 0.091287  
22 H 0.124205  
23 O -0.417980  
24 H 0.089956  
25 H 0.115947  
26 O -0.410587  
27 H 0.107929  
28 H 0.086472  
29 H 0.088798  
30 H 0.088885  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 133.4308 185.8509
2 C* 138.2934 190.4406
3 C* 132.4987 184.0832
4 C* 136.4159 185.9837
5 C* 141.6667 182.0515
6 C* 133.5769 201.0630
7 H* 8.7487 6.9453
8 C* 202.7815 150.0835
9 C* 156.7782 166.4860
10 C* 128.9873 135.5296
11 C* 192.4628 152.8035
12 C* 143.4496 179.1480
13 C* 135.8951 201.4332
14 C* 134.0656 185.9280
15 C* 138.4447 192.1762
16 C* 132.6385 183.6248
17 C* 133.6034 183.7931
18 H* 8.2350 8.0182
19 H* 7.6692 5.6294
20 H* 7.8012 5.3585
21 H* 7.6942 5.8033
22 H* 8.5118 8.4142
23 O -271.1871 958.6989
24 H* 7.5410 8.8121
25 H* 7.1278 3.5501
26 O -270.7556 938.8120
27 H* 8.0434 8.5292
28 H* 7.5865 5.8953
29 H* 7.8175 5.2856
30 H* 7.8145 5.2603
*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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