WebMO Job Summary
124628: 8. 2-bromopropane, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
3
H
7
Br
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-2692.67946329 Hartree
Dipole Moment
2.4287 Debye
Server
batch (127067)
CPU time
185.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.1050004
0.27035371250
b
2.9025248
0.09681780587
c
2.2919439
0.07645101932
Partial Charges
Atom
Symbol
Charge
1
C
-0.471208
2
C
-0.144581
3
C
-0.471208
4
H
0.170599
5
H
0.158674
6
H
0.167999
7
Br
-0.083795
8
H
0.176249
9
H
0.170599
10
H
0.167999
11
H
0.158674
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
31.2383
44.5666
2
C*
60.7047
64.0382
3
C*
31.2383
44.5666
4
H*
1.8209
9.1605
5
H*
1.2854
11.1215
6
H*
1.5090
6.8446
7
Br
2096.3470
1286.7136
8
H*
4.1273
9.1487
9
H*
1.8209
9.1605
10
H*
1.5090
6.8446
11
H*
1.2854
11.1215
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.