WebMO Job Summary

402096: C12H15N, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C12H15N
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -521.202858026 Hartree
Dipole Moment 0.6896 Debye
Server batch (413266)
CPU time 3847.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.2190200 0.04066213033
b 0.7928810 0.02644766334
c 0.5376834 0.01793518768

Partial Charges

Atom Symbol Charge
1 C 0.504920  
2 C 0.322579  
3 C -0.052845  
4 C -0.507987  
5 C -0.057282  
6 C -0.082283  
7 C -0.182073  
8 H 0.084439  
9 H 0.079191  
10 H 0.079597  
11 H 0.071921  
12 N -0.071087  
13 C 0.375219  
14 C -0.596491  
15 H 0.086426  
16 H 0.092733  
17 C -0.376441  
18 H 0.138329  
19 H 0.141975  
20 H 0.129051  
21 C -0.463059  
22 H 0.125666  
23 H 0.124483  
24 H 0.122726  
25 C -0.463454  
26 H 0.122234  
27 H 0.124940  
28 H 0.126575  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 51.0344 20.5905
2 C* 143.8115 161.5502
3 C* 152.1674 130.2246
4 C* 106.8972 146.8927
5 C* 133.3838 181.8746
6 C* 122.7764 166.2216
7 C* 127.0237 176.8679
8 H* 7.2933 8.2945
9 H* 6.9708 4.6936
10 H* 7.3256 4.9633
11 H* 6.5839 7.5027
12 N 131.5026 46.7174
13 C* 170.8669 135.2734
14 C* 73.2663 95.9886
15 H* 3.7726 7.0504
16 H* 3.7991 5.7896
17 C* 28.7372 41.9643
18 H* 2.8092 9.3178
19 H* 2.7458 9.8292
20 H* 3.4585 7.6771
21 C* 31.8159 40.8053
22 H* 1.2971 7.5828
23 H* 1.4384 8.4979
24 H* 1.0303 8.4047
25 C* 32.2443 41.5609
26 H* 1.0513 8.3190
27 H* 1.4311 8.4914
28 H* 1.2820 7.6210
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI