WebMO Job Summary

262042: C9H10O3 brominated 4′-methoxyphenylacetic acid C1 2, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C9H9BrO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3148.37739944 Hartree
Dipole Moment 1.4505 Debye
Server class (262987)
CPU time 2092.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.8587991 0.02864645447
b 0.3897447 0.01300048382
c 0.2904125 0.00968711828

Partial Charges

Atom Symbol Charge
1 C -0.501290  
2 C 0.487592  
3 C -0.008109  
4 C -0.136526  
5 C 0.340515  
6 C -0.244797  
7 C -0.070064  
8 H 0.083615  
9 H 0.094441  
10 O -0.443455  
11 C -0.152307  
12 H 0.139648  
13 H 0.139707  
14 H 0.136452  
15 H 0.119459  
16 Br -0.070069  
17 C 0.299193  
18 O -0.378343  
19 H 0.287903  
20 O -0.423882  
21 H 0.134465  
22 H 0.165852  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 42.0941 38.1442
2 C* 132.4985 161.5803
3 C* 150.3041 106.4055
4 C* 117.3208 126.5042
5 C* 166.8812 136.5101
6 C* 120.9401 145.8417
7 C* 138.1141 163.0399
8 H* 7.2604 7.2798
9 H* 7.0236 5.5708
10 O 219.9163 77.4833
11 C* 56.1713 73.9551
12 H* 3.9744 8.1778
13 H* 3.6573 7.4998
14 H* 3.6558 7.5855
15 H* 7.0550 12.8532
16 Br 1991.7122 1294.4339
17 C* 177.6272 95.7823
18 O 118.3223 218.1302
19 H* 5.6464 11.7161
20 O -99.0334 549.5902
21 H* 3.4614 6.3316
22 H* 4.1167 4.2369
*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

ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER