WebMO Job Summary
385059: C11H12O3 nucleophilic acyl substitution product C1 conformer 1, 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
11
H
12
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-652.28786969 Hartree
Dipole Moment
2.5491 Debye
Server
class (386642)
CPU time
2242.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.6704460
0.05572008086
b
0.3140813
0.01047662447
c
0.2775347
0.00925756111
Partial Charges
Atom
Symbol
Charge
1
C
-0.526458
2
C
0.501274
3
C
0.776744
4
C
0.445785
5
C
-0.061048
6
C
-0.000968
7
C
-0.277223
8
C
-0.869883
9
H
0.097099
10
H
0.091319
11
H
0.104039
12
O
-0.375248
13
C
0.266926
14
C
-0.041536
15
C
-0.481661
16
H
0.118880
17
H
0.129873
18
H
0.135012
19
H
0.132285
20
H
0.128318
21
O
-0.398351
22
H
0.132982
23
O
-0.462312
24
H
0.151889
25
H
0.141656
26
H
0.140607
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
27.8606
44.8994
2
C*
201.6962
166.4199
3
C*
143.9416
171.6067
4
C*
125.9116
170.2750
5
C*
159.6312
119.4313
6
C*
133.8099
172.5634
7
C*
132.7643
179.9697
8
C*
131.0659
178.5441
9
H*
7.9303
7.6810
10
H*
7.6129
5.4593
11
H*
7.6049
8.3887
12
O
73.4205
168.5298
13
C*
179.7311
83.4053
14
C*
31.1652
38.5790
15
C*
9.8861
13.8641
16
H*
0.9227
9.9530
17
H*
1.2305
8.3747
18
H*
1.2550
8.0150
19
H*
2.6699
6.5135
20
H*
2.6404
5.1911
21
O
-93.3124
615.1809
22
H*
8.2149
8.4488
23
O
-297.5337
969.0511
24
H*
2.2001
6.2495
25
H*
2.7616
4.5018
26
H*
2.7374
4.6331
*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
THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.