WebMO Job Summary

238683: C15H13O3N cis-Knoevenagel 1 Cs (chloroform), NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=Chloroform)
Method B3LYP
Stoichiometry C15H13NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -859.993499761 Hartree
Dipole Moment 8.8818 Debye
Server class (239587)
CPU time 5374.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.7637374 0.02547553748
b 0.1567227 0.00522770656
c 0.1353401 0.00451445980

Partial Charges

Atom Symbol Charge
1 C -0.171296  
2 O -0.466172  
3 C 0.335630  
4 C -0.288440  
5 C -0.531988  
6 C 0.897078  
7 C -0.282992  
8 C -0.062105  
9 H 0.108098  
10 H 0.101585  
11 C -0.337521  
12 C -0.499227  
13 C 1.339739  
14 C -0.469965  
15 C -0.244641  
16 C 0.765991  
17 C -0.356543  
18 C -0.825365  
19 H 0.129077  
20 H 0.144384  
21 N -0.048195  
22 O -0.187124  
23 O -0.186802  
24 H 0.144397  
25 H 0.112044  
26 H 0.109364  
27 H 0.108455  
28 H 0.117477  
29 H 0.106184  
30 H 0.147768  
31 H 0.145812  
32 H 0.145294  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 57.0090 75.6749
2 O 212.8912 88.9525
3 C* 168.4322 142.8106
4 C* 121.9166 147.5270
5 C* 134.7800 180.0396
6 C* 134.2442 175.7306
7 C* 138.6319 172.9151
8 C* 113.8451 159.7720
9 H* 7.1058 7.5187
10 H* 7.6315 6.9961
11 C* 143.5058 146.2294
12 C* 131.4759 126.4203
13 C* 154.6614 203.8003
14 C* 135.7741 168.5496
15 C* 131.1475 183.0141
16 C* 152.2930 110.3748
17 C* 129.4140 181.4245
18 C* 133.0492 180.1877
19 H* 8.0301 9.4749
20 H* 8.4609 6.7453
21 N -147.2510 288.6627
22 O -286.6354 684.1201
23 O -288.1857 685.4970
24 H* 8.6869 5.6076
25 H* 7.6227 6.9252
26 H* 6.7053 6.2098
27 H* 7.0995 6.8688
28 H* 7.7791 9.0058
29 H* 7.0267 6.7532
30 H* 4.0746 7.9965
31 H* 3.8283 8.1280
32 H* 3.8512 7.8093
*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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