WebMO Job Summary
324257: N,N-Dimethylpyridin-4-amine, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
7
H
10
N
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-382.212355889 Hartree
Dipole Moment
4.0689 Debye
Server
batch (332011)
CPU time
51.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.2852565
0.10958436119
b
1.1358603
0.03788822132
c
0.8531376
0.02845760716
Partial Charges
Atom
Symbol
Charge
1
C
-0.296315
2
N
-0.511109
3
C
-0.296315
4
H
0.169155
5
H
0.159202
6
H
0.159202
7
C
0.361532
8
C
-0.204379
9
C
0.036344
10
N
-0.462470
11
C
0.036344
12
C
-0.204379
13
H
0.129939
14
H
0.152876
15
H
0.152876
16
H
0.129939
17
H
0.169155
18
H
0.159202
19
H
0.159202
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
35.4725
48.0376
2
N
165.9851
93.6954
3
C*
35.4725
48.0376
4
H*
3.7525
6.7303
5
H*
2.4006
9.3485
6
H*
2.4006
9.3485
7
C*
158.3937
153.3050
8
C*
109.9808
143.9407
9
C*
159.1379
163.1612
10
N
-102.2718
551.0993
11
C*
159.1379
163.1612
12
C*
109.9808
143.9407
13
H*
6.8535
9.5296
14
H*
9.2775
6.6600
15
H*
9.2775
6.6600
16
H*
6.8535
9.5296
17
H*
3.7525
6.7303
18
H*
2.4006
9.3485
19
H*
2.4006
9.3485
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE.