WebMO Job Summary
608874: Aniline, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
6
H
7
N
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-287.577394709 Hartree
Dipole Moment
1.2988 Debye
Server
short (2750731)
CPU time
33.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.3821809
0.17953023021
b
2.4163169
0.08059965605
c
1.6676359
0.05562634601
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
N
168.5576
93.3674
2
C*
150.8498
142.6317
3
C*
111.7592
135.5636
4
C*
128.1146
166.6700
5
C*
118.3047
158.5939
6
C*
128.1146
166.6700
7
C*
111.7592
135.5636
8
H*
6.5224
5.8170
9
H*
7.3017
4.3857
10
H*
6.8342
3.7718
11
H*
7.3017
4.3857
12
H*
6.5224
5.8170
13
H*
4.6133
10.2015
14
H*
4.6133
10.2015
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944