WebMO Job Summary

106934: C14H13ON Z-imine conformer 2, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Method B3LYP
Stoichiometry C14H13NO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -671.263111646 Hartree
Dipole Moment 3.0922 Debye
Server class (107690)
CPU time 202.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.0800527 0.03602668016
b 0.2749162 0.00917021735
c 0.2400262 0.00800641222

Partial Charges

Atom Symbol Charge
1 C -0.212883  
2 O -0.509714  
3 C 0.373722  
4 C -0.203543  
5 C -0.153233  
6 C 0.229769  
7 C -0.156156  
8 C -0.180681  
9 H 0.138146  
10 H 0.135637  
11 N -0.426234  
12 C -0.020831  
13 C 0.148194  
14 C -0.169625  
15 C -0.134153  
16 C -0.123273  
17 C -0.130809  
18 C -0.185647  
19 H 0.136864  
20 H 0.135887  
21 H 0.135860  
22 H 0.137280  
23 H 0.163643  
24 H 0.140179  
25 H 0.133581  
26 H 0.131146  
27 H 0.167895  
28 H 0.148322  
29 H 0.150656  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 52.2399 64.6906
2 O 242.1858 73.5290
3 C* 147.1479 123.4683
4 C* 103.5859 143.2155
5 C* 109.9348 132.8430
6 C* 138.2841 139.7461
7 C* 116.1580 146.8174
8 C* 112.9857 137.9267
9 H* 6.8496 5.3481
10 H* 6.8572 5.3534
11 N -90.7225 448.6233
12 C* 150.5398 114.8721
13 C* 125.8391 162.9826
14 C* 122.3631 175.7618
15 C* 120.5700 165.4858
16 C* 123.0099 168.9856
17 C* 121.9192 166.6642
18 C* 127.2270 165.1408
19 H* 7.1647 5.5193
20 H* 7.2877 4.3017
21 H* 7.1119 4.2547
22 H* 6.9241 6.2839
23 H* 7.1244 11.5454
24 H* 8.1527 4.2001
25 H* 6.2590 6.8559
26 H* 6.2267 7.1905
27 H* 3.8589 8.1336
28 H* 3.4882 7.7612
29 H* 3.5058 8.0337
*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

WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.