WebMO Job Summary

402537: C10H12O, NMR - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C10H12O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -463.66453177 Hartree
Dipole Moment 3.8008 Debye
Server batch (413706)
CPU time 1319.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.2252430 0.10758252631
b 0.5541751 0.01848529158
c 0.4770832 0.01591378259

Partial Charges

Atom Symbol Charge
1 C -0.496089  
2 C -0.473082  
3 H 0.123590  
4 H 0.126250  
5 H 0.126250  
6 C 0.951734  
7 C -0.832201  
8 C -0.086261  
9 C 0.768260  
10 C -0.904818  
11 C 0.105013  
12 H 0.082627  
13 H 0.093396  
14 C 0.495170  
15 C -0.521423  
16 H 0.149598  
17 H 0.138459  
18 H 0.138459  
19 O -0.465372  
20 H 0.124113  
21 H 0.093814  
22 H 0.131257  
23 H 0.131257  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 31.4888 28.3552
2 C* 12.0290 13.4920
3 H* 1.2189 9.7409
4 H* 1.3752 8.0434
5 H* 1.3752 8.0434
6 C* 155.4856 208.6078
7 C* 129.5242 181.2608
8 C* 134.7564 198.8973
9 C* 139.7492 172.6038
10 C* 134.4098 179.1930
11 C* 133.6580 164.4795
12 H* 7.4309 8.2241
13 H* 8.0340 8.3429
14 C* 201.6082 166.5505
15 C* 27.9295 44.4751
16 H* 2.1037 6.1240
17 H* 2.7369 4.4621
18 H* 2.7369 4.4621
19 O -290.4582 959.0872
20 H* 8.5805 7.4350
21 H* 7.5822 10.2493
22 H* 3.0724 7.1805
23 H* 3.0724 7.1805
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

PICNIC: A SNACK IN THE GRASS.