WebMO Job Summary
567412: 5. m-Br Nitrobenzene NMR, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry
C
6
H
4
BrNO
2
Symmetry
CS
Basis
CC-pVTZ
RM062X Energy
-3010.37359799 Hartree
Dipole Moment
3.9168 Debye
Server
chem344 (2214001)
CPU time
2905.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.1408206
0.07141008864
b
0.4856524
0.01619962034
c
0.3958520
0.01320420142
Partial Charges
Atom
Symbol
Charge
1
C
-0.128808
2
C
0.008330
3
C
-0.097738
4
C
-0.078929
5
C
-0.129271
6
C
0.068295
7
N
0.359029
8
O
-0.277470
9
O
-0.275920
10
H
0.159877
11
H
0.120191
12
H
0.145477
13
Br
-0.062098
14
H
0.189034
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
147.3933
181.6929
2
C*
160.5623
153.2110
3
C*
159.9528
192.8266
4
C*
150.2781
210.8796
5
C*
141.7335
209.5066
6
C*
169.9175
125.3393
7
N
-175.9171
350.5890
8
O
-349.9464
828.8928
9
O
-349.3356
828.0742
10
H*
9.1373
5.8617
11
H*
8.2122
6.1559
12
H*
8.4378
10.9095
13
Br
2064.0029
1241.0471
14
H*
9.3351
10.7875
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979