WebMO Job Summary

123647: C15H12O2 C1 keto-enol (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) Geom=Connectivity
Method B3LYP
Stoichiometry C15H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -729.501508339 Hartree
Dipole Moment 4.4340 Debye
Server class (124431)
CPU time 3045.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.3234192 0.04414451280
b 0.2014111 0.00671835113
c 0.1759149 0.00586788945

Partial Charges

Atom Symbol Charge
1 C -0.254944  
2 C 0.250137  
3 C 0.910496  
4 C 0.204298  
5 C -0.243269  
6 C -0.062179  
7 C -0.366343  
8 C -0.668451  
9 H 0.108292  
10 H 0.104835  
11 H 0.107288  
12 H 0.105790  
13 H 0.122826  
14 O -0.562747  
15 H 0.443223  
16 C 0.020501  
17 O -0.624184  
18 C 0.867203  
19 C -0.666766  
20 C -0.387783  
21 C -0.053280  
22 C -0.227203  
23 C 0.232102  
24 H 0.123096  
25 H 0.104720  
26 H 0.106457  
27 H 0.103630  
28 H 0.106230  
29 H 0.096024  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 95.4395 116.3904
2 C* 185.1058 152.3442
3 C* 139.9325 177.2933
4 C* 133.2322 195.0452
5 C* 134.3993 187.9312
6 C* 138.5342 193.1262
7 C* 133.7954 186.3129
8 C* 132.3032 183.4641
9 H* 8.3406 8.8780
10 H* 7.8251 5.8517
11 H* 7.9453 5.3335
12 H* 7.8871 5.5310
13 H* 8.6072 9.1957
14 O 152.8237 258.1075
15 H* 17.0626 26.1629
16 C* 199.2651 167.3326
17 O -80.7015 659.9145
18 C* 143.8701 178.1982
19 C* 133.4408 183.9180
20 C* 133.4328 185.1168
21 C* 138.7701 193.2957
22 C* 134.2875 187.0329
23 C* 134.1308 198.5143
24 H* 8.7177 8.3489
25 H* 7.8887 5.5724
26 H* 7.9612 5.4580
27 H* 7.8344 5.9209
28 H* 8.3889 8.7383
29 H* 7.3439 10.9456
*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

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