WebMO Job Summary
262433: C10H10O4 SN2 product Cs isomer 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
10
O
4
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-688.183440732 Hartree
Dipole Moment
6.6009 Debye
Server
class (263378)
CPU time
1597 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.3209558
0.11077516166
b
0.2280554
0.00760710932
c
0.2139771
0.00713750778
Partial Charges
Atom
Symbol
Charge
1
O
-0.445949
2
C
0.806882
3
C
-0.421798
4
O
-0.394630
5
C
0.299517
6
C
0.159510
7
C
-0.291793
8
C
0.595868
9
C
-0.453374
10
C
-0.387468
11
H
0.093595
12
H
0.092716
13
C
0.250251
14
O
-0.421387
15
H
0.077896
16
H
0.124542
17
H
0.106128
18
O
-0.417597
19
C
-0.103711
20
H
0.137119
21
H
0.148368
22
H
0.148368
23
H
0.148473
24
H
0.148473
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
O
-99.7059
633.7435
2
C*
174.5103
83.6617
3
C*
67.6601
61.5196
4
O
194.2471
74.7313
5
C*
170.0101
142.3423
6
C*
124.3884
151.6132
7
C*
135.0908
199.3060
8
C*
136.2955
175.6484
9
C*
142.6690
191.4317
10
C*
111.8782
150.8383
11
H*
6.8519
8.4934
12
H*
7.8075
5.5383
13
C*
196.0674
136.3740
14
O
-301.5275
1010.5051
15
H*
10.3683
3.2889
16
H*
8.4360
6.2009
17
H*
7.4810
7.1111
18
O
146.1398
148.0046
19
C*
55.3268
74.0931
20
H*
3.5995
7.1906
21
H*
3.9552
8.0655
22
H*
3.9552
8.0655
23
H*
4.5346
6.4275
24
H*
4.5346
6.4275
*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
My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant