WebMO Job Summary
611631: 4-Bromoanisole, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
7
H
7
BrO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2917.8760047 Hartree
Dipole Moment
2.8185 Debye
Server
batch (624911)
CPU time
193.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.8079645
0.16037643282
b
0.4529332
0.01510822530
c
0.4150361
0.01384411412
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.4042
65.4915
2
O
237.1905
82.9022
3
C*
149.7881
129.4092
4
C*
104.3150
140.6330
5
C*
125.7678
139.9847
6
C*
125.5569
93.2029
7
C*
126.0342
139.8411
8
C*
112.5559
132.8704
9
H*
6.6125
5.5869
10
H*
7.0289
8.4784
11
Br
2221.2095
1152.6081
12
H*
7.0197
8.8117
13
H*
6.2888
7.1441
14
H*
3.8823
8.0461
15
H*
3.4814
7.9908
16
H*
3.4814
7.9908
*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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