WebMO Job Summary
324265: 2-Bromo-2-methylpropane, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
4
H
9
Br
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-2729.56509473 Hartree
Dipole Moment
1.9518 Debye
Server
batch (332019)
CPU time
19.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.5768309
0.15266664580
b
2.0811595
0.06942000856
c
2.0811595
0.06942000856
Partial Charges
Atom
Symbol
Charge
1
C
0.031484
2
C
-0.426960
3
H
0.159074
4
H
0.159074
5
H
0.146518
6
C
-0.426960
7
H
0.159074
8
H
0.146518
9
H
0.159074
10
C
-0.426960
11
H
0.159074
12
H
0.159074
13
H
0.146518
14
Br
-0.144603
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
57.6654
54.3722
2
C*
36.5631
47.2237
3
H*
1.6196
7.8014
4
H*
1.6196
7.8014
5
H*
1.1243
9.2151
6
C*
36.5946
47.2579
7
H*
1.6226
7.7954
8
H*
1.1240
9.2200
9
H*
1.6225
7.8011
10
C*
36.5946
47.2579
11
H*
1.6226
7.7954
12
H*
1.6225
7.8011
13
H*
1.1240
9.2200
14
Br
2308.4782
1032.3477
*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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