WebMO Job Summary
567413: 5. p-Br Nitrobenzene 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
4
BrNO
2
Symmetry
C2V
Basis
CC-pVTZ
RM062X Energy
-3010.37471072 Hartree
Dipole Moment
3.0776 Debye
Server
chem344 (2214002)
CPU time
1803.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.0193799
0.13407208196
b
0.3793321
0.01265315687
c
0.3466196
0.01156198533
Partial Charges
Atom
Symbol
Charge
1
C
-0.103704
2
C
-0.102170
3
C
0.009147
4
C
-0.102170
5
C
-0.103704
6
C
0.054397
7
N
0.355017
8
O
-0.279556
9
O
-0.279556
10
H
0.159280
11
H
0.146909
12
Br
-0.060078
13
H
0.146909
14
H
0.159280
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
144.5922
206.5632
2
C*
153.2883
182.6598
3
C*
168.6262
165.3219
4
C*
153.2883
182.6598
5
C*
144.5922
206.5632
6
C*
167.7374
131.3215
7
N
-176.5803
353.2278
8
O
-347.7415
824.7297
9
O
-347.7415
824.7297
10
H*
9.1586
6.4518
11
H*
8.2705
10.5310
12
Br
2056.2548
1196.0500
13
H*
8.2705
10.5310
14
H*
9.1586
6.4518
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT.