WebMO Job Summary

385219: C9H11ON 2-methylacetanilide, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C9H11NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -479.729255591 Hartree
Dipole Moment 3.8919 Debye
Server class (386802)
CPU time 1075.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0684999 0.06899772976
b 0.7648966 0.02551420423
c 0.5623043 0.01875645251

Partial Charges

Atom Symbol Charge
1 C -0.624165  
2 C 0.677186  
3 N -0.340821  
4 C 0.114941  
5 C -0.124015  
6 C -0.162025  
7 C -0.154753  
8 C -0.200716  
9 C 0.428637  
10 C -0.542753  
11 H 0.128775  
12 H 0.132817  
13 H 0.132817  
14 H 0.076391  
15 H 0.081652  
16 H 0.084261  
17 H 0.153318  
18 H 0.149694  
19 H 0.149694  
20 H 0.107732  
21 O -0.476557  
22 H 0.207889  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 25.6110 47.2451
2 C* 171.0026 103.5615
3 N 102.7788 113.2080
4 C* 145.2250 148.6970
5 C* 123.2542 176.3961
6 C* 133.2329 182.9514
7 C* 127.4894 174.2518
8 C* 134.3483 155.1748
9 C* 127.5345 165.6853
10 C* 19.0078 30.5226
11 H* 2.2188 7.7139
12 H* 2.2250 7.7709
13 H* 2.2250 7.7709
14 H* 7.3384 7.1145
15 H* 7.1768 4.7085
16 H* 7.4803 5.1342
17 H* 9.3532 10.3923
18 H* 2.2586 6.4107
19 H* 2.2586 6.4107
20 H* 1.5759 5.5846
21 O -103.0563 661.0381
22 H* 6.8141 10.9941
*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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