WebMO Job Summary
385223: C9H10ONBr 3-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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-3053.26564282 Hartree
Dipole Moment
3.0308 Debye
Server
class (386806)
CPU time
1547.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.7196230
0.05736044901
b
0.3122323
0.01041494846
c
0.2651230
0.00884355136
Partial Charges
Atom
Symbol
Charge
1
C
-0.745070
2
C
0.242195
3
C
0.372167
4
C
-0.024133
5
C
-0.281636
6
C
-0.413160
7
C
0.309590
8
Br
-0.110423
9
H
0.114850
10
H
0.091170
11
H
0.157003
12
N
-0.332649
13
C
0.658865
14
C
-0.620005
15
H
0.151653
16
H
0.151653
17
H
0.109794
18
O
-0.471850
19
H
0.207757
20
H
0.159068
21
H
0.136580
22
H
0.136580
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
17.1106
22.3736
2
C*
127.7144
148.9778
3
C*
146.6471
146.0749
4
C*
121.7994
174.4576
5
C*
133.0039
178.5827
6
C*
132.0355
141.8792
7
C*
148.0962
93.2212
8
Br
2004.0702
1294.1954
9
H*
7.4077
9.7387
10
H*
7.3391
4.9536
11
H*
9.3337
10.0890
12
N
101.5917
112.3812
13
C*
171.3678
103.6139
14
C*
25.6663
47.5393
15
H*
2.2727
6.5778
16
H*
2.2727
6.5778
17
H*
1.5740
5.3970
18
O
-106.7441
667.3645
19
H*
6.8993
11.9569
20
H*
3.3328
9.7937
21
H*
1.9780
8.5202
22
H*
1.9780
8.5202
*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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