WebMO Job Summary

379303: C17H18O2 S,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 C2
Basis 6-31G(d)
RB3LYP Energy -809.091127656 Hartree
Dipole Moment 0.6535 Debye
Server batch (390488)
CPU time 700.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.4547951 0.01517033160
b 0.3141733 0.01047969325
c 0.2048705 0.00683374430

Partial Charges

Atom Symbol Charge
1 C 0.065943  
2 C 0.065943  
3 O -0.539901  
4 C 0.549675  
5 C -0.449832  
6 H 0.151840  
7 H 0.148490  
8 H 0.153919  
9 C -0.449832  
10 H 0.153919  
11 H 0.151840  
12 H 0.148490  
13 O -0.539901  
14 C 0.115881  
15 C -0.157179  
16 C -0.134278  
17 C -0.124335  
18 C -0.139346  
19 C -0.183617  
20 H 0.139059  
21 H 0.131386  
22 H 0.129651  
23 H 0.131002  
24 H 0.145061  
25 H 0.141420  
26 C 0.115881  
27 C -0.157179  
28 C -0.134278  
29 C -0.124335  
30 C -0.139346  
31 C -0.183617  
32 H 0.139059  
33 H 0.131386  
34 H 0.129651  
35 H 0.131002  
36 H 0.145061  
37 H 0.141420  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 79.5501 48.3749
2 C* 79.5501 48.3749
3 O 221.3884 122.2490
4 C* 107.5955 43.5546
5 C* 27.2522 37.2693
6 H* 1.3866 7.9331
7 H* 1.3511 8.5847
8 H* 1.3950 5.8568
9 C* 27.2522 37.2693
10 H* 1.3950 5.8568
11 H* 1.3866 7.9331
12 H* 1.3511 8.5847
13 O 221.3884 122.2490
14 C* 133.2736 174.3677
15 C* 123.2558 166.6576
16 C* 121.5583 165.8545
17 C* 120.6734 166.2713
18 C* 120.8195 164.0979
19 C* 119.2285 159.1490
20 H* 6.9096 10.2802
21 H* 7.1058 5.7726
22 H* 7.1714 3.8354
23 H* 7.3221 4.8569
24 H* 7.7029 10.0815
25 H* 5.3109 4.4789
26 C* 133.2736 174.3677
27 C* 123.2558 166.6576
28 C* 121.5583 165.8545
29 C* 120.6734 166.2713
30 C* 120.8195 164.0979
31 C* 119.2285 159.1490
32 H* 6.9096 10.2802
33 H* 7.1058 5.7726
34 H* 7.1714 3.8354
35 H* 7.3221 4.8569
36 H* 7.7029 10.0815
37 H* 5.3109 4.4789
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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