WebMO Job Summary
238683: C15H13O3N cis-Knoevenagel 1 Cs (chloroform), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=Chloroform)
Method
B3LYP
Stoichiometry
C
15
H
13
NO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-859.993499761 Hartree
Dipole Moment
8.8818 Debye
Server
class (239587)
CPU time
5374.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.7637374
0.02547553748
b
0.1567227
0.00522770656
c
0.1353401
0.00451445980
Partial Charges
Atom
Symbol
Charge
1
C
-0.171296
2
O
-0.466172
3
C
0.335630
4
C
-0.288440
5
C
-0.531988
6
C
0.897078
7
C
-0.282992
8
C
-0.062105
9
H
0.108098
10
H
0.101585
11
C
-0.337521
12
C
-0.499227
13
C
1.339739
14
C
-0.469965
15
C
-0.244641
16
C
0.765991
17
C
-0.356543
18
C
-0.825365
19
H
0.129077
20
H
0.144384
21
N
-0.048195
22
O
-0.187124
23
O
-0.186802
24
H
0.144397
25
H
0.112044
26
H
0.109364
27
H
0.108455
28
H
0.117477
29
H
0.106184
30
H
0.147768
31
H
0.145812
32
H
0.145294
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
57.0090
75.6749
2
O
212.8912
88.9525
3
C*
168.4322
142.8106
4
C*
121.9166
147.5270
5
C*
134.7800
180.0396
6
C*
134.2442
175.7306
7
C*
138.6319
172.9151
8
C*
113.8451
159.7720
9
H*
7.1058
7.5187
10
H*
7.6315
6.9961
11
C*
143.5058
146.2294
12
C*
131.4759
126.4203
13
C*
154.6614
203.8003
14
C*
135.7741
168.5496
15
C*
131.1475
183.0141
16
C*
152.2930
110.3748
17
C*
129.4140
181.4245
18
C*
133.0492
180.1877
19
H*
8.0301
9.4749
20
H*
8.4609
6.7453
21
N
-147.2510
288.6627
22
O
-286.6354
684.1201
23
O
-288.1857
685.4970
24
H*
8.6869
5.6076
25
H*
7.6227
6.9252
26
H*
6.7053
6.2098
27
H*
7.0995
6.8688
28
H*
7.7791
9.0058
29
H*
7.0267
6.7532
30
H*
4.0746
7.9965
31
H*
3.8283
8.1280
32
H*
3.8512
7.8093
*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
CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON