WebMO Job Summary
324323: N-ethyl-N-methyl-aniline, 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
9
H
13
N
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-405.501712285 Hartree
Dipole Moment
1.7729 Debye
Server
batch (332077)
CPU time
102.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.0751412
0.10257566920
b
0.7643254
0.02549515105
c
0.6193572
0.02065953240
Partial Charges
Atom
Symbol
Charge
1
C
-0.295348
2
N
-0.529761
3
C
-0.100105
4
C
-0.466846
5
H
0.152927
6
H
0.158044
7
H
0.158044
8
H
0.146549
9
H
0.146549
10
C
0.334907
11
C
-0.194201
12
C
-0.138939
13
C
-0.142412
14
C
-0.137889
15
C
-0.193366
16
H
0.126732
17
H
0.127887
18
H
0.119988
19
H
0.127724
20
H
0.125919
21
H
0.163869
22
H
0.154865
23
H
0.154865
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
32.5052
33.7854
2
N
169.6513
124.7706
3
C*
45.7370
40.1491
4
C*
14.5084
11.6239
5
H*
1.0689
9.8299
6
H*
1.5902
6.9109
7
H*
1.5902
6.9109
8
H*
3.2785
6.9171
9
H*
3.2785
6.9171
10
C*
153.1709
142.1810
11
C*
111.8595
144.8397
12
C*
127.5718
165.2888
13
C*
117.5530
155.0059
14
C*
128.1752
166.3820
15
C*
110.7263
145.4645
16
H*
6.5859
8.7270
17
H*
7.3393
4.8627
18
H*
6.8167
3.7583
19
H*
7.3389
4.7402
20
H*
6.9432
9.8378
21
H*
3.4965
6.7846
22
H*
2.7845
8.9779
23
H*
2.7845
8.9779
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880