WebMO Job Summary

379043: C17H18O2 R,S hydrobenzoin acetal, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C17H18O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -809.093081602 Hartree
Dipole Moment 0.7205 Debye
Server batch (390227)
CPU time 1059.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.4716934 0.01573399822
b 0.3603423 0.01201972533
c 0.2511946 0.00837894995

Partial Charges

Atom Symbol Charge
1 C 0.072899  
2 C 0.040297  
3 O -0.514172  
4 C 0.540081  
5 O -0.531221  
6 C -0.464264  
7 H 0.154833  
8 H 0.156677  
9 H 0.161826  
10 C -0.456455  
11 H 0.148353  
12 H 0.155194  
13 H 0.152470  
14 C 0.150856  
15 C -0.155716  
16 C -0.131912  
17 C -0.125209  
18 C -0.132179  
19 C -0.186757  
20 H 0.121026  
21 H 0.128283  
22 H 0.128357  
23 H 0.130187  
24 H 0.143605  
25 H 0.127992  
26 H 0.130901  
27 C 0.146887  
28 C -0.169257  
29 C -0.130176  
30 C -0.127082  
31 C -0.132063  
32 C -0.177142  
33 H 0.141847  
34 H 0.126780  
35 H 0.126493  
36 H 0.127474  
37 H 0.120287  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 83.1149 52.8881
2 C* 83.4548 53.9680
3 O 217.5107 93.5433
4 C* 108.0260 40.1411
5 O 220.6606 97.3358
6 C* 27.3607 39.1004
7 H* 1.5904 8.1353
8 H* 1.6655 7.9208
9 H* 1.7054 7.0788
10 C* 23.3217 35.5282
11 H* 1.7981 7.3741
12 H* 1.2961 7.9135
13 H* 1.1514 8.8699
14 C* 130.4396 173.5652
15 C* 121.8064 176.2429
16 C* 121.4792 167.7281
17 C* 120.5994 165.9287
18 C* 120.4260 164.0861
19 C* 120.8177 152.8599
20 H* 6.9452 8.0236
21 H* 7.0556 4.4170
22 H* 6.9333 3.3696
23 H* 6.8475 5.5594
24 H* 6.9852 9.2086
25 H* 5.4692 8.1128
26 H* 5.2183 6.8635
27 C* 133.2758 174.8528
28 C* 120.6332 160.1691
29 C* 120.4047 165.2976
30 C* 119.9131 164.6574
31 C* 121.0134 164.9769
32 C* 120.2126 171.3374
33 H* 7.4260 10.2722
34 H* 7.1308 5.2713
35 H* 6.8815 3.2942
36 H* 6.7408 4.9240
37 H* 6.3461 7.8938
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

QED = W**5 (WHICH WAS WHAT WE WANTED)