WebMO Job Summary

324301: Ethyl acrylate, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C5H8O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -345.780293875 Hartree
Dipole Moment 1.4611 Debye
Server batch (332055)
CPU time 34.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.2628878 0.30897667879
b 1.3043717 0.04350915659
c 1.1602309 0.03870113704

Partial Charges

Atom Symbol Charge
1 C -0.028819  
2 O -0.482965  
3 C 0.605897  
4 C -0.137048  
5 C -0.292433  
6 H 0.155241  
7 H 0.185910  
8 H 0.146017  
9 O -0.489727  
10 C -0.460865  
11 H 0.155118  
12 H 0.161060  
13 H 0.161060  
14 H 0.160777  
15 H 0.160777  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 62.1521 55.8789
2 O 134.3190 145.2793
3 C* 157.5705 81.0153
4 C* 117.2570 126.8069
5 C* 128.9222 171.1255
6 H* 5.7357 4.4023
7 H* 6.8293 6.1044
8 H* 5.6829 5.3178
9 O -64.8411 603.3208
10 C* 15.2017 18.8236
11 H* 0.8896 8.5098
12 H* 1.3167 7.5809
13 H* 1.3167 7.5809
14 H* 4.0640 5.2663
15 H* 4.0640 5.2663
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP