WebMO Job Summary
262042: C9H10O3 brominated 4′-methoxyphenylacetic acid C1 2, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
9
H
9
BrO
3
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)
1
H NMR Spectrum
13
C 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