WebMO Job Summary

409817: C8H7OBr 3'-bromoacetphenone conf 1, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C8H7BrO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.549804 Hartree
Dipole Moment 1.3647 Debye
Server class (411386)
CPU time 713.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.9552890 0.06522142061
b 0.4764033 0.01589110357
c 0.3839798 0.01280818746

Partial Charges

Atom Symbol Charge
1 C -0.499446  
2 C 0.343428  
3 C 0.931301  
4 C -0.950321  
5 C 0.337683  
6 C -0.408809  
7 C -0.186390  
8 C 0.025023  
9 H 0.131114  
10 H 0.097586  
11 H 0.120875  
12 Br -0.055416  
13 H 0.127613  
14 O -0.454383  
15 H 0.153515  
16 H 0.143314  
17 H 0.143314  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 27.6857 44.0665
2 C* 201.5902 165.1983
3 C* 143.9179 167.8594
4 C* 138.1763 152.4029
5 C* 147.6745 117.7714
6 C* 141.3232 161.8260
7 C* 134.4683 179.9580
8 C* 132.0497 200.1243
9 H* 8.4669 6.3421
10 H* 7.6043 5.3376
11 H* 7.8299 9.8079
12 Br 1954.3091 1495.0118
13 H* 8.1888 12.7793
14 O -303.9419 978.3223
15 H* 2.2107 6.4967
16 H* 2.7203 4.0788
17 H* 2.7203 4.0788
*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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