WebMO Job Summary
33207: C17H19O3N, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method
B3LYP
Stoichiometry
C
17
H
19
NO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-939.965288626 Hartree
Dipole Moment
5.5868 Debye
Server
class (33685)
CPU time
8029.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.3902544
0.01301748558
b
0.2304835
0.00768810201
c
0.1661188
0.00554112672
Partial Charges
Atom
Symbol
Charge
1
C
-0.533431
2
C
0.400715
3
C
-0.146885
4
C
-0.100048
5
C
-0.218577
6
N
0.181083
7
C
-0.498632
8
C
1.208455
9
C
0.040066
10
C
0.167740
11
C
0.040132
12
C
-0.474103
13
C
-0.563997
14
H
0.130102
15
H
0.081698
16
H
0.085949
17
O
-0.552935
18
C
-0.129509
19
H
0.138517
20
H
0.139658
21
H
0.137473
22
O
-0.479454
23
H
0.316936
24
H
0.148589
25
H
0.174320
26
C
0.571051
27
O
-0.497417
28
C
-0.529741
29
H
0.143688
30
H
0.143480
31
H
0.144895
32
C
-0.153035
33
C
-0.270585
34
H
0.080268
35
H
0.094890
36
H
0.107293
37
H
0.081381
38
H
0.117289
39
H
0.132713
40
H
0.139971
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
22.7674
41.3010
2
C*
144.5491
200.8161
3
C*
134.3096
169.0393
4
C*
135.9047
168.2934
5
C*
149.0626
157.2013
6
N
90.1516
106.8155
7
C*
47.8438
40.5450
8
C*
132.2675
161.1765
9
C*
151.8153
127.4493
10
C*
151.8383
119.4816
11
C*
110.1778
154.3069
12
C*
123.7635
169.2724
13
C*
130.2608
169.8908
14
H*
7.8059
9.2247
15
H*
7.0474
5.0280
16
H*
6.7187
6.6301
17
O
245.7419
83.7941
18
C*
56.0980
76.4733
19
H*
3.9635
8.7725
20
H*
3.6991
9.2011
21
H*
3.7165
8.5325
22
O
233.1516
112.0854
23
H*
4.8078
15.0967
24
H*
4.2890
5.1464
25
H*
6.0429
4.7919
26
C*
175.3817
116.9600
27
O
-83.0738
584.3305
28
C*
24.7226
33.4352
29
H*
1.6006
5.3896
30
H*
1.7110
5.3561
31
H*
1.7248
8.3284
32
C*
134.4349
165.8311
33
C*
135.3383
160.0818
34
H*
7.4950
6.4024
35
H*
7.4762
7.7434
36
H*
6.7044
7.4732
37
H*
7.2138
7.7111
38
H*
2.0436
7.3942
39
H*
2.4820
7.6587
40
H*
2.5714
8.6231
*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
"PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY