WebMO Job Summary

410474: C20H19P triethylphosphonium ylide, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C20H19P
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1115.11147453 Hartree
Dipole Moment 2.6826 Debye
Server class (412043)
CPU time 10586.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.2973227 0.00991761774
b 0.2865531 0.00955838255
c 0.2002208 0.00667864700

Partial Charges

Atom Symbol Charge
1 P 1.580751  
2 C 0.179855  
3 C -0.161338  
4 C -0.318369  
5 C -0.033894  
6 C -0.183479  
7 C -0.298998  
8 H 0.136386  
9 H 0.086465  
10 H 0.087287  
11 H 0.087960  
12 H 0.142893  
13 C 1.100313  
14 C -0.562629  
15 C -0.318082  
16 C -0.082810  
17 C -0.297355  
18 C -0.544892  
19 H 0.132491  
20 H 0.085720  
21 H 0.086126  
22 H 0.086583  
23 H 0.127155  
24 C 0.928693  
25 C -0.511237  
26 C -0.276740  
27 C -0.072092  
28 C -0.384529  
29 C -0.431027  
30 H 0.136136  
31 H 0.087237  
32 H 0.086349  
33 H 0.086314  
34 H 0.129302  
35 C -0.598208  
36 C -0.746241  
37 H 0.115758  
38 H 0.110087  
39 H 0.126575  
40 H 0.095484  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 P 277.2383 154.6388
2 C* 140.9968 183.2184
3 C* 139.0245 201.1383
4 C* 132.6322 182.7619
5 C* 136.0835 188.7276
6 C* 132.4436 182.5153
7 C* 139.9300 196.3186
8 H* 7.3697 13.1539
9 H* 7.4249 6.7776
10 H* 7.7090 4.4159
11 H* 7.7569 5.5414
12 H* 9.1798 11.6279
13 C* 140.1634 191.3929
14 C* 138.1072 191.1040
15 C* 131.1975 181.4604
16 C* 134.2660 187.2609
17 C* 133.3244 184.2983
18 C* 138.5787 192.8906
19 H* 7.5049 12.2549
20 H* 7.5438 6.5092
21 H* 7.6150 4.3147
22 H* 7.5472 5.8614
23 H* 7.5362 10.0522
24 C* 144.8811 188.0345
25 C* 138.4421 188.9240
26 C* 131.2275 180.4537
27 C* 134.7382 187.2663
28 C* 133.7696 183.9292
29 C* 139.5831 206.6311
30 H* 8.4515 10.1343
31 H* 7.8521 5.7247
32 H* 7.7170 4.3591
33 H* 7.5604 5.9057
34 H* 7.4075 11.2274
35 C* 12.0687 44.2557
36 C* 10.0692 22.5384
37 H* 1.7645 11.6725
38 H* 1.8980 11.6087
39 H* 1.1363 5.5791
40 H* 0.9458 8.5686
*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 LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS