WebMO Job Summary

123665: C15H12O2 diketone C1 (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 -729.493732163 Hartree
Dipole Moment 5.9046 Debye
Server class (124449)
CPU time 3645.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.1604781 0.03870938274
b 0.2197350 0.00732957065
c 0.2061557 0.00687661395

Partial Charges

Atom Symbol Charge
1 C -0.486642  
2 C 0.275275  
3 C 1.059124  
4 C 0.138637  
5 C -0.293465  
6 C -0.033368  
7 C -0.463510  
8 C -0.615730  
9 H 0.118378  
10 H 0.107097  
11 H 0.109318  
12 H 0.107719  
13 H 0.128814  
14 O -0.453719  
15 C 0.114684  
16 C 0.915761  
17 C -0.630552  
18 C -0.318324  
19 C -0.049505  
20 C -0.241469  
21 C 0.059415  
22 H 0.127398  
23 H 0.105942  
24 H 0.107659  
25 H 0.105003  
26 H 0.117550  
27 O -0.466397  
28 H 0.181065  
29 H 0.173842  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 53.5514 40.5371
2 C* 205.2233 164.0619
3 C* 141.4487 173.9494
4 C* 133.8309 200.9722
5 C* 134.1496 187.8836
6 C* 140.4433 196.6060
7 C* 133.6624 186.9672
8 C* 135.4645 187.3943
9 H* 8.4003 8.8181
10 H* 7.8871 5.6718
11 H* 8.0369 5.2982
12 H* 7.9055 5.4360
13 H* 8.5661 7.7306
14 O -265.0456 949.0693
15 C* 205.5510 169.3180
16 C* 142.0072 178.2547
17 C* 136.3885 186.2836
18 C* 133.5312 185.9149
19 C* 139.9504 195.5195
20 C* 134.1897 187.2512
21 C* 134.0687 200.7484
22 H* 8.7059 7.1641
23 H* 7.8991 5.2958
24 H* 7.9565 5.3190
25 H* 7.7344 6.3368
26 H* 8.0704 8.7303
27 O -281.7013 947.5621
28 H* 4.2140 4.3503
29 H* 5.5151 6.0984
*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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