WebMO Job Summary

273185: C10H10Cl2 trans-beta-methylstyrene dichlorocarbene product, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C10H10Cl2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1307.61595903 Hartree
Dipole Moment 2.4169 Debye
Server class (274129)
CPU time 1822 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.2815565 0.04274812344
b 0.4357537 0.01453517887
c 0.4023772 0.01342185866

Partial Charges

Atom Symbol Charge
1 C 0.914031  
2 C -0.431088  
3 C -0.605776  
4 H 0.103150  
5 C 1.727974  
6 C -0.477963  
7 C -0.242866  
8 C -0.077912  
9 C -0.302307  
10 C -0.711599  
11 H 0.081341  
12 H 0.084937  
13 H 0.085094  
14 H 0.086484  
15 H 0.090944  
16 C -0.493141  
17 H 0.134911  
18 H 0.136196  
19 H 0.138638  
20 H 0.097852  
21 Cl -0.258250  
22 Cl -0.080650  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 94.2063 64.9806
2 C* 34.9185 48.0485
3 C* 47.8231 59.8527
4 H* 2.5100 7.1404
5 C* 142.3140 189.3543
6 C* 136.5870 175.7613
7 C* 133.6152 184.1053
8 C* 132.5705 184.3301
9 C* 133.2794 183.3238
10 C* 131.4790 175.4741
11 H* 7.2849 10.6753
12 H* 7.5651 5.6316
13 H* 7.5448 4.5801
14 H* 7.6461 5.4704
15 H* 7.8280 9.5606
16 C* 15.9771 28.3231
17 H* 1.6218 10.6243
18 H* 0.9948 7.7444
19 H* 1.7957 10.5797
20 H* 1.9902 8.6178
21 Cl 631.8278 575.5800
22 Cl 643.5512 579.0886
*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

NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON