WebMO Job Summary
385221: C9H10ONBr 4-bromo-2-methylacetanilide, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-3053.26828646 Hartree
Dipole Moment
4.8224 Debye
Server
class (386804)
CPU time
1551 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.8781472
0.06264824714
b
0.2702561
0.00901477315
c
0.2369544
0.00790394800
Partial Charges
Atom
Symbol
Charge
1
C
-0.554580
2
C
0.322928
3
C
0.370860
4
C
-0.101081
5
C
-0.528424
6
C
0.292765
7
C
-0.369796
8
H
0.104461
9
Br
-0.064171
10
H
0.115167
11
H
0.158023
12
N
-0.340569
13
C
0.670058
14
C
-0.630641
15
H
0.151871
16
H
0.108727
17
H
0.151871
18
O
-0.472918
19
H
0.207480
20
H
0.132321
21
H
0.137823
22
H
0.137823
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
18.9006
30.6842
2
C*
129.3470
160.2278
3
C*
143.5002
148.5557
4
C*
124.2527
170.9769
5
C*
136.3580
153.7827
6
C*
140.1507
106.9477
7
C*
137.4250
126.9990
8
H*
7.4012
11.3733
9
Br
1984.6191
1480.5068
10
H*
7.5204
9.2402
11
H*
9.2639
10.6858
12
N
103.8272
111.8922
13
C*
171.2650
103.7974
14
C*
25.4839
47.4985
15
H*
2.2582
6.5528
16
H*
1.5445
5.5744
17
H*
2.2582
6.5528
18
O
-105.6415
664.6902
19
H*
6.7372
11.0507
20
H*
2.1748
7.3306
21
H*
2.1687
8.0302
22
H*
2.1687
8.0302
*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
THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE.