WebMO Job Summary

115930: C8H7OBr 4'-bromoacetophenone, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C8H7BrO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.55036401 Hartree
Dipole Moment 2.4404 Debye
Server batch (118122)
CPU time 1398.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.6993754 0.12339788081
b 0.3686188 0.01229579965
c 0.3359143 0.01120489495

Partial Charges

Atom Symbol Charge
1 C -0.514887  
2 C 0.414525  
3 C 0.837368  
4 C -0.786827  
5 C -0.620698  
6 C 0.711682  
7 C -0.557111  
8 C 0.117853  
9 H 0.134131  
10 H 0.119296  
11 Br -0.047623  
12 H 0.116927  
13 H 0.101735  
14 O -0.460075  
15 H 0.153387  
16 H 0.140158  
17 H 0.140158  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 27.6322 44.3800
2 C* 201.4529 166.1666
3 C* 140.7048 176.0973
4 C* 135.0670 176.7405
5 C* 135.9676 153.5795
6 C* 154.4845 128.7683
7 C* 137.1595 154.6915
8 C* 135.2514 193.5743
9 H* 8.4849 6.9131
10 H* 7.7626 9.7211
11 Br 1934.2957 1467.0817
12 H* 7.6834 9.8531
13 H* 7.9475 8.5407
14 O -299.3572 973.6942
15 H* 2.1516 6.2687
16 H* 2.7132 4.4651
17 H* 2.7132 4.4651
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937.