WebMO Job Summary
106933: C14H13ON E-imine conformer 1, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Method
B3LYP
Stoichiometry
C
14
H
13
NO
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-671.274678404 Hartree
Dipole Moment
0.7468 Debye
Server
class (107689)
CPU time
174.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.5344651
0.08454065579
b
0.1733387
0.00578195666
c
0.1642631
0.00547922723
Partial Charges
Atom
Symbol
Charge
1
C
-0.215075
2
O
-0.506789
3
C
0.379163
4
C
-0.186286
5
C
-0.158535
6
C
0.275926
7
C
-0.161753
8
C
-0.201643
9
H
0.132710
10
H
0.138290
11
N
-0.480580
12
C
0.033739
13
C
0.135931
14
C
-0.161455
15
C
-0.131776
16
C
-0.123248
17
C
-0.134554
18
C
-0.185346
19
H
0.129882
20
H
0.132591
21
H
0.132692
22
H
0.133767
23
H
0.157201
24
H
0.118289
25
H
0.132723
26
H
0.139179
27
H
0.169846
28
H
0.152309
29
H
0.152802
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.4415
65.1996
2
O
236.8687
81.5343
3
C*
149.9953
126.2686
4
C*
112.0226
133.5834
5
C*
111.5802
147.3538
6
C*
137.4935
144.7566
7
C*
122.8712
148.5077
8
C*
103.7631
142.4434
9
H*
6.4588
7.2225
10
H*
7.1395
6.2341
11
N
-66.5065
451.2351
12
C*
148.3084
109.2125
13
C*
130.1019
173.9109
14
C*
120.3934
172.7252
15
C*
121.9188
165.3588
16
C*
123.5073
167.4901
17
C*
121.3493
164.0996
18
C*
125.8149
159.9471
19
H*
7.1993
6.1639
20
H*
7.2622
4.6367
21
H*
7.2331
4.4872
22
H*
7.3009
5.0659
23
H*
8.3530
7.5421
24
H*
8.0856
6.9214
25
H*
6.9626
6.5841
26
H*
6.6913
6.0046
27
H*
3.8932
7.9804
28
H*
3.5710
7.9157
29
H*
3.5783
8.0104
*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
FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT.