WebMO Job Summary
385227: C9H10ONBr 6-bromo-2-methylacetanilide, 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
10
BrNO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3053.26514447 Hartree
Dipole Moment
2.4338 Debye
Server
class (386810)
CPU time
1957 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.7877549
0.02627667505
b
0.6208812
0.02071036757
c
0.3676948
0.01226497833
Partial Charges
Atom
Symbol
Charge
1
C
-0.486175
2
C
0.347918
3
C
-0.314333
4
C
0.705122
5
C
-0.326269
6
C
-0.274312
7
C
-0.129071
8
H
0.084057
9
H
0.089427
10
H
0.115132
11
Br
-0.064265
12
N
-0.253197
13
C
0.438754
14
C
-0.524400
15
H
0.148745
16
H
0.155447
17
H
0.114383
18
O
-0.463763
19
H
0.210895
20
H
0.115178
21
H
0.182299
22
H
0.128430
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
22.3231
36.4406
2
C*
147.0071
187.6727
3
C*
142.4174
135.1114
4
C*
142.0155
90.6846
5
C*
134.0556
146.7907
6
C*
131.0678
173.7317
7
C*
134.7657
157.1846
8
H*
7.3689
6.8947
9
H*
7.2512
4.7174
10
H*
7.5609
9.6288
11
Br
2057.6554
1169.9697
12
N
101.5107
111.5060
13
C*
171.2235
109.1967
14
C*
24.0543
45.6671
15
H*
2.2812
6.8866
16
H*
2.0692
7.1538
17
H*
1.8148
5.2836
18
O
-103.6737
655.1574
19
H*
6.8509
8.5162
20
H*
2.0029
8.7924
21
H*
3.0021
6.2846
22
H*
2.1396
6.2544
*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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