WebMO Job Summary
567426: 5. m,m-dinitro bromobenzene NMR, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry
C
6
H
3
BrN
2
O
4
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-3214.87486397 Hartree
Dipole Moment
2.9581 Debye
Server
chem344 (2214167)
CPU time
5129.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.6190492
0.02064925863
b
0.4334336
0.01445778866
c
0.2549369
0.00850377964
Partial Charges
Atom
Symbol
Charge
1
C
-0.112475
2
C
0.004902
3
C
-0.112475
4
C
0.065574
5
C
-0.138066
6
C
0.065577
7
N
0.363443
8
O
-0.263706
9
O
-0.270027
10
H
0.207357
11
N
0.363445
12
O
-0.263707
13
O
-0.270026
14
H
0.195074
15
Br
-0.029963
16
H
0.195074
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
153.4599
188.7535
2
C*
162.3015
160.0584
3
C*
153.46
188.7537
4
C*
169.8735
119.7809
5
C*
136.3466
202.7218
6
C*
169.8734
119.7810
7
N
-170.6391
341.8413
8
O
-356.6688
834.6172
9
O
-351.7282
826.9191
10
H*
10.153
5.6253
11
N
-170.6383
341.8411
12
O
-356.6662
834.6148
13
O
-351.7253
826.9180
14
H*
9.5695
11.0468
15
Br
2029.6041
1255.0690
16
H*
9.5694
11.0468
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.