WebMO Job Summary
124262: 21. 1-bromo-4-chlorobenzene, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
6
H
4
BrCl
Symmetry
C2V
Basis
6-311+G(2d,p)
RM062X Energy
-3265.37822901 Hartree
Dipole Moment
0.0628 Debye
Server
batch (126701)
CPU time
596.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.7219986
0.19086532857
b
0.4428115
0.01477060173
c
0.4110048
0.01370964442
Partial Charges
Atom
Symbol
Charge
1
C
-0.544786
2
C
0.730974
3
C
-0.544786
4
C
-0.626320
5
C
1.090452
6
C
-0.626320
7
H
0.161288
8
Cl
-0.035214
9
H
0.161288
10
H
0.158910
11
Br
-0.084397
12
H
0.158910
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
152.6480
179.8254
2
C*
155.4304
147.1215
3
C*
152.6480
179.8254
4
C*
150.1309
178.4378
5
C*
160.2433
147.8106
6
C*
150.1309
178.4378
7
H*
7.9415
8.4385
8
Cl
659.7315
513.0752
9
H*
7.9415
8.4385
10
H*
7.9195
9.9620
11
Br
1985.6018
1348.3503
12
H*
7.9195
9.9620
*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