WebMO Job Summary

324328: 2-Isopropylaniline, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C9H13N
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -405.514866578 Hartree
Dipole Moment 1.3520 Debye
Server batch (332082)
CPU time 102.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.9276636 0.06429993646
b 1.0734366 0.03580599082
c 0.8083341 0.02696312327

Partial Charges

Atom Symbol Charge
1 C -0.154701  
2 C -0.429728  
3 H 0.152550  
4 H 0.145727  
5 H 0.137046  
6 C -0.429728  
7 H 0.152550  
8 H 0.137046  
9 H 0.145727  
10 C 0.120033  
11 C 0.292906  
12 C -0.188097  
13 C -0.135477  
14 C -0.145238  
15 C -0.193943  
16 H 0.128403  
17 H 0.121062  
18 H 0.127368  
19 H 0.118770  
20 N -0.858421  
21 H 0.332430  
22 H 0.323117  
23 H 0.100597  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 31.8334 9.5073
2 C* 25.5801 30.6272
3 H* 1.1766 8.3351
4 H* 1.1577 6.1608
5 H* 1.0739 9.5040
6 C* 25.5801 30.6272
7 H* 1.1766 8.3351
8 H* 1.0739 9.5040
9 H* 1.1577 6.1608
10 C* 131.2558 160.0095
11 C* 146.6792 135.8792
12 C* 112.0201 134.7923
13 C* 125.5439 162.4578
14 C* 119.2340 156.3440
15 C* 123.9188 165.8125
16 H* 7.3555 9.0925
17 H* 6.8868 4.2932
18 H* 7.1502 3.9195
19 H* 6.5191 5.8241
20 N 171.9556 69.9736
21 H* 5.2182 8.1953
22 H* 4.5749 10.9934
23 H* 2.3723 9.2842
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR