WebMO Job Summary

264928: C20H16O3 endo D-A product, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C20H16O3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -997.428400484 Hartree
Dipole Moment 3.9338 Debye
Server batch (272707)
CPU time 1457.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.5769797 0.01924597116
b 0.1705975 0.00569052007
c 0.1612474 0.00537863431

Partial Charges

Atom Symbol Charge
1 C -0.205188  
2 C 0.170496  
3 C -0.152175  
4 C -0.133405  
5 C -0.126860  
6 C -0.126647  
7 C -0.194686  
8 H 0.118672  
9 H 0.130538  
10 H 0.131161  
11 H 0.132786  
12 H 0.136059  
13 C -0.115981  
14 C -0.119778  
15 C -0.198471  
16 C -0.222875  
17 C -0.238785  
18 C 0.646279  
19 O -0.455360  
20 C 0.638043  
21 O -0.435537  
22 O -0.424974  
23 H 0.188028  
24 H 0.174478  
25 H 0.160671  
26 C 0.120235  
27 C -0.176758  
28 C -0.128103  
29 C -0.125381  
30 C -0.124816  
31 C -0.168075  
32 H 0.133896  
33 H 0.134891  
34 H 0.133508  
35 H 0.136131  
36 H 0.141585  
37 H 0.144234  
38 H 0.143836  
39 H 0.158326  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 41.5707 21.5281
2 C* 132.3254 174.3930
3 C* 124.7090 168.0109
4 C* 121.7776 164.9240
5 C* 120.8442 166.7965
6 C* 121.1251 163.0719
7 C* 121.8755 147.0553
8 H* 6.9359 8.3148
9 H* 7.1895 4.7504
10 H* 7.2141 3.9313
11 H* 7.3548 5.3410
12 H* 7.5642 9.5383
13 C* 125.1841 139.7637
14 C* 124.6414 141.4660
15 C* 42.2209 24.2132
16 C* 47.8243 30.0920
17 C* 44.5641 24.5704
18 C* 162.5858 82.3496
19 O -1.6264 237.7294
20 C* 162.3564 78.4832
21 O -95.3951 624.6491
22 O -101.3227 627.1602
23 H* 2.9363 6.3217
24 H* 3.1071 6.7844
25 H* 3.7008 8.2218
26 C* 131.1327 175.3599
27 C* 122.5709 169.2496
28 C* 122.1883 165.8719
29 C* 121.6067 168.3063
30 C* 121.8385 164.6387
31 C* 125.4722 151.4995
32 H* 7.0685 8.0331
33 H* 7.1955 4.6956
34 H* 7.2034 3.9437
35 H* 7.2676 5.9962
36 H* 7.2472 9.4807
37 H* 5.9994 3.4501
38 H* 6.1871 4.4304
39 H* 3.6049 7.7140
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington