WebMO Job Summary
262203: C9H8O cinnamaldehyde, 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
9
H
8
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-423.100798588 Hartree
Dipole Moment
4.0470 Debye
Server
class (263148)
CPU time
718.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.5236352
0.15089222825
b
0.6254810
0.02086380038
c
0.5495016
0.01832940040
Partial Charges
Atom
Symbol
Charge
1
C
-0.242064
2
C
-0.035330
3
C
-0.397621
4
C
-0.397916
5
C
1.125571
6
C
-0.122979
7
H
0.095411
8
C
-0.500100
9
C
0.146322
10
C
0.086625
11
O
-0.406732
12
H
0.081226
13
H
0.080909
14
H
0.129307
15
H
0.085937
16
H
0.089510
17
H
0.091147
18
H
0.090775
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
134.3542
184.6149
2
C*
136.9017
188.9417
3
C*
133.6428
184.9453
4
C*
129.7741
182.7485
5
C*
140.8774
197.8225
6
C*
140.6837
171.6427
7
H*
7.7357
6.7489
8
C*
149.8383
172.8465
9
C*
125.9900
126.2924
10
C*
192.9405
156.5676
11
O
-304.7033
1043.1809
12
H*
10.3555
2.4155
13
H*
7.0315
6.7862
14
H*
8.1181
6.7081
15
H*
8.1995
7.5843
16
H*
7.6244
5.4833
17
H*
7.6737
5.2301
18
H*
7.6763
5.3307
*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 MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974