WebMO Job Summary
385225: C9H10ONBr 5-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
-3053.26787109 Hartree
Dipole Moment
5.7424 Debye
Server
class (386808)
CPU time
1521.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.0150736
0.03385921069
b
0.3785247
0.01262622491
c
0.2766579
0.00922831421
Partial Charges
Atom
Symbol
Charge
1
C
-0.569339
2
C
0.555157
3
C
0.321808
4
C
-0.184567
5
C
0.159979
6
C
-0.576142
7
C
-0.318295
8
H
0.082328
9
H
0.112174
10
Br
-0.052582
11
H
0.189997
12
N
-0.330273
13
C
0.680797
14
C
-0.623345
15
H
0.152622
16
H
0.152622
17
H
0.109081
18
O
-0.471890
19
H
0.207841
20
H
0.130064
21
H
0.135981
22
H
0.135981
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
18.5004
30.3916
2
C*
125.8530
164.3873
3
C*
145.1212
145.3116
4
C*
126.0228
147.8530
5
C*
147.8466
117.5923
6
C*
130.9021
144.5718
7
C*
134.7440
151.5042
8
H*
7.1818
6.8718
9
H*
7.2261
8.9206
10
Br
1953.7353
1491.0074
11
H*
9.4612
14.7105
12
N
103.1490
111.8613
13
C*
171.2335
103.6751
14
C*
25.4478
47.6226
15
H*
2.2701
6.5339
16
H*
2.2701
6.5339
17
H*
1.5514
5.7336
18
O
-108.1679
669.6568
19
H*
6.7522
10.6357
20
H*
2.1962
7.8029
21
H*
2.1531
8.0520
22
H*
2.1531
8.0520
*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
IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.