WebMO Job Summary

262433: C10H10O4 SN2 product Cs isomer 2, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C10H10O4
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -688.183440732 Hartree
Dipole Moment 6.6009 Debye
Server class (263378)
CPU time 1597 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.3209558 0.11077516166
b 0.2280554 0.00760710932
c 0.2139771 0.00713750778

Partial Charges

Atom Symbol Charge
1 O -0.445949  
2 C 0.806882  
3 C -0.421798  
4 O -0.394630  
5 C 0.299517  
6 C 0.159510  
7 C -0.291793  
8 C 0.595868  
9 C -0.453374  
10 C -0.387468  
11 H 0.093595  
12 H 0.092716  
13 C 0.250251  
14 O -0.421387  
15 H 0.077896  
16 H 0.124542  
17 H 0.106128  
18 O -0.417597  
19 C -0.103711  
20 H 0.137119  
21 H 0.148368  
22 H 0.148368  
23 H 0.148473  
24 H 0.148473  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 O -99.7059 633.7435
2 C* 174.5103 83.6617
3 C* 67.6601 61.5196
4 O 194.2471 74.7313
5 C* 170.0101 142.3423
6 C* 124.3884 151.6132
7 C* 135.0908 199.3060
8 C* 136.2955 175.6484
9 C* 142.6690 191.4317
10 C* 111.8782 150.8383
11 H* 6.8519 8.4934
12 H* 7.8075 5.5383
13 C* 196.0674 136.3740
14 O -301.5275 1010.5051
15 H* 10.3683 3.2889
16 H* 8.4360 6.2009
17 H* 7.4810 7.1111
18 O 146.1398 148.0046
19 C* 55.3268 74.0931
20 H* 3.5995 7.1906
21 H* 3.9552 8.0655
22 H* 3.9552 8.0655
23 H* 4.5346 6.4275
24 H* 4.5346 6.4275
*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

Quote

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