WebMO Job Summary

262203: C9H8O cinnamaldehyde, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C9H8O
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)
1H NMR Spectrum
13C 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