WebMO Job Summary
567434: 5. o,o,p-trinitro-bromobenzene NMR (C6H2O6N3Br), 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
2
BrN
3
O
6
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-3419.35291689 Hartree
Dipole Moment
0.4484 Debye
Server
chem344 (2214283)
CPU time
7838.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.5525178
0.01843001000
b
0.3439387
0.01147256013
c
0.2193968
0.00731828951
Partial Charges
Atom
Symbol
Charge
1
C
-0.125235
2
C
0.100160
3
C
-0.017885
4
C
0.100160
5
C
-0.125231
6
C
0.053467
7
N
0.362963
8
O
-0.261983
9
O
-0.261981
10
H
0.198196
11
N
0.333749
12
O
-0.235316
13
O
-0.249319
14
Br
0.080941
15
N
0.333758
16
O
-0.249324
17
O
-0.235317
18
H
0.198198
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
143.1762
195.2826
2
C*
177.2269
130.1196
3
C*
155.3161
174.9353
4
C*
177.2285
130.1210
5
C*
143.1762
195.2837
6
C*
166.7729
124.4577
7
N
-167.7186
337.2737
8
O
-355.8319
833.5487
9
O
-355.8317
833.5502
10
H*
9.7215
6.4658
11
N
-178.4259
339.8217
12
O
-418.6968
883.9214
13
O
-403.6028
819.1157
14
Br
2031.7658
960.5782
15
N
-178.4247
339.8230
16
O
-403.5932
819.1147
17
O
-418.6900
883.9241
18
H*
9.7216
6.4657
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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