WebMO Job Summary
611627: 2'-Bromo-2-,6-dimethoxybenzene, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
14
H
13
BrO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3263.44878852 Hartree
Dipole Moment
1.9771 Debye
Server
batch (624907)
CPU time
887.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.4308575
0.01437185921
b
0.3400228
0.01134193976
c
0.2753817
0.00918574476
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.7558
67.4457
2
O
234.6033
94.5443
3
C*
150.5759
125.2431
4
C*
114.0405
116.7177
5
C*
149.6831
123.0385
6
C*
96.9367
133.7132
7
C*
122.9794
164.8243
8
C*
96.8579
133.9279
9
H*
6.1101
6.6506
10
H*
7.0842
4.0221
11
H*
6.1138
6.3273
12
O
236.1405
90.5917
13
C*
52.5814
67.4567
14
H*
3.7079
9.1261
15
H*
3.5028
9.4738
16
H*
3.4534
9.2406
17
C*
132.3809
151.7654
18
C*
138.1223
99.9340
19
C*
125.3955
137.5675
20
C*
120.5985
158.7433
21
C*
119.0421
162.7550
22
C*
127.2410
154.8954
23
H*
7.0763
9.2411
24
H*
7.0488
4.1684
25
H*
7.0539
3.6863
26
H*
7.2421
9.4854
27
Br
2206.3700
1069.1199
28
H*
3.7675
9.2052
29
H*
3.5254
8.8668
30
H*
3.5164
9.8969
*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
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