WebMO Job Summary
409782: C10H11Br Wittig prod Z 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
-2961.93190867 Hartree
Dipole Moment
2.0209 Debye
Server
class (411351)
CPU time
3583.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.3389405
0.04466224764
b
0.4130761
0.01377873555
c
0.3541589
0.01181346930
Partial Charges
Atom
Symbol
Charge
1
C
-0.514704
2
C
-0.166021
3
C
1.349428
4
C
-0.929877
5
C
0.714824
6
C
-0.434440
7
C
-0.098184
8
C
-0.554464
9
H
0.089213
10
H
0.090986
11
H
0.114116
12
Br
-0.067828
13
H
0.123585
14
C
0.024437
15
C
-0.581286
16
H
0.125531
17
H
0.131295
18
H
0.137416
19
H
0.074484
20
H
0.114063
21
H
0.123892
22
H
0.133534
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
28.8797
43.1710
2
C*
147.3795
151.3343
3
C*
151.6028
185.9873
4
C*
137.8006
139.5385
5
C*
147.6944
117.0702
6
C*
134.4998
152.9675
7
C*
134.0907
178.5065
8
C*
131.3648
177.4205
9
H*
7.3061
7.4745
10
H*
7.4412
4.9861
11
H*
7.5660
9.0221
12
Br
1961.2413
1480.1001
13
H*
7.4756
11.9014
14
C*
130.8663
130.5845
15
C*
16.6029
24.1167
16
H*
1.4810
9.6351
17
H*
1.6854
8.5243
18
H*
1.7318
6.1805
19
H*
5.8818
4.9132
20
H*
1.9345
6.9663
21
H*
2.2262
7.1030
22
H*
1.9879
6.6197
*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
A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE"