WebMO Job Summary
409648: C10H11Br Wittig prod E isomer conf 2, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
10
H
11
Br
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2961.93247454 Hartree
Dipole Moment
2.4367 Debye
Server
class (411217)
CPU time
3465.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4181953
0.04730590321
b
0.3788008
0.01263543461
c
0.3075368
0.01025832344
Partial Charges
Atom
Symbol
Charge
1
C
-0.701283
2
C
0.313431
3
C
1.388240
4
C
-0.827806
5
C
0.566568
6
C
-0.465432
7
C
-0.105191
8
C
-0.517276
9
H
0.082766
10
H
0.089149
11
H
0.113264
12
Br
-0.071149
13
H
0.118792
14
C
-0.218295
15
C
-0.599105
16
H
0.132257
17
H
0.128717
18
H
0.104688
19
H
0.087265
20
H
0.110617
21
H
0.138235
22
H
0.131548
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
16.0811
18.6319
2
C*
144.2014
155.0186
3
C*
154.4941
189.8530
4
C*
134.5137
137.5800
5
C*
147.8803
114.6704
6
C*
134.3796
151.0069
7
C*
133.6334
176.7518
8
C*
128.1411
176.6193
9
H*
7.3638
8.7285
10
H*
7.4022
5.0946
11
H*
7.4640
9.0993
12
Br
1961.2528
1479.0268
13
H*
7.7130
12.5483
14
C*
132.9385
145.5521
15
C*
16.8833
24.2937
16
H*
1.8520
8.7824
17
H*
1.7840
9.0787
18
H*
2.1406
5.1259
19
H*
6.0779
8.2206
20
H*
2.4701
6.4711
21
H*
1.6205
6.8524
22
H*
2.1475
8.7195
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
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