WebMO Job Summary
262048: C19H18O trans cis dialdol product C1, 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
19
H
18
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-810.303565059 Hartree
Dipole Moment
1.9723 Debye
Server
class (262993)
CPU time
5525 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.6088661
0.05366599649
b
0.0872968
0.00291190781
c
0.0828889
0.00276487609
Partial Charges
Atom
Symbol
Charge
1
C
-0.434851
2
C
0.623248
3
C
-0.578713
4
C
0.041549
5
C
1.025295
6
C
-0.773413
7
C
-0.083897
8
H
0.081003
9
H
0.170324
10
C
-0.330297
11
C
-0.246308
12
C
0.438634
13
C
-0.100673
14
C
-0.160142
15
C
0.530431
16
C
-0.093256
17
C
-0.571833
18
C
0.599492
19
C
-0.386551
20
C
-0.394073
21
H
0.083675
22
H
0.082488
23
C
-0.509499
24
H
0.138371
25
H
0.118429
26
H
0.138436
27
H
0.081620
28
H
0.091716
29
H
0.127218
30
H
0.074297
31
O
-0.497624
32
H
0.076796
33
H
0.084523
34
H
0.082530
35
H
0.079085
36
H
0.143700
37
H
0.119582
38
H
0.128690
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.5505
40.3745
2
C*
149.7187
207.3213
3
C*
132.9561
156.8941
4
C*
141.3804
161.1511
5
C*
139.9535
194.5470
6
C*
139.9833
192.2401
7
C*
134.6029
167.4939
8
H*
7.6304
8.0140
9
H*
10.8694
9.9564
10
C*
154.2779
144.3610
11
C*
131.5079
106.9159
12
C*
191.4259
158.3683
13
C*
130.2113
124.8318
14
C*
150.9245
168.2149
15
C*
139.1803
195.2750
16
C*
139.8886
165.9605
17
C*
134.5729
157.7399
18
C*
148.3750
201.8436
19
C*
134.4934
169.0188
20
C*
129.5096
178.4105
21
H*
8.1340
8.3659
22
H*
7.4521
7.7306
23
C*
23.4222
40.7077
24
H*
2.6116
7.9227
25
H*
2.0713
7.1517
26
H*
2.6122
7.9243
27
H*
7.4318
7.0187
28
H*
7.6312
7.2227
29
H*
8.1779
8.0703
30
H*
7.2967
9.7118
31
O
-224.3526
897.0108
32
H*
6.4367
9.1737
33
H*
6.9094
9.2810
34
H*
7.4831
7.1883
35
H*
7.4066
7.0835
36
H*
2.6734
8.0492
37
H*
2.1711
7.2847
38
H*
2.4729
7.3772
*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