WebMO Job Summary
567416: 5. o-Br Nitrobenzene Opt+Vib, 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
C1
Basis
CC-pVTZ
RM062X Energy
-3010.36333887 Hartree
Dipole Moment
4.8256 Debye
Server
chem344 (2214013)
CPU time
3422.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.2669991
0.04226254084
b
0.9148437
0.03051590110
c
0.5490875
0.01831558751
Partial Charges
Atom
Symbol
Charge
1
C
-0.021600
2
C
-0.098525
3
C
-0.079984
4
C
-0.105955
5
C
-0.100808
6
C
0.091397
7
N
0.341676
8
O
-0.274344
9
O
-0.255425
10
H
0.144920
11
H
0.118574
12
H
0.117461
13
H
0.143383
14
Br
-0.020771
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
152.8377
158.1550
2
C*
156.5024
181.5043
3
C*
153.6449
215.1316
4
C*
147.9589
210.6146
5
C*
147.6938
199.4983
6
C*
174.1434
132.9615
7
N
-184.9855
356.7532
8
O
-386.3932
808.1608
9
O
-408.6440
878.3617
10
H*
8.7674
6.3930
11
H*
8.143
5.5178
12
H*
8.1454
6.1598
13
H*
8.3661
11.0120
14
Br
2070.1971
1108.0991
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ