WebMO Job Summary
608905: N-butyl-N-methylbutan-1-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
9
H
21
N
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-410.189914223 Hartree
Dipole Moment
0.8604 Debye
Server
default (2750773)
CPU time
340.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.6890593
0.08969736323
b
0.6113630
0.02039287459
c
0.5765771
0.01923254187
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
55.9507
60.4897
2
C*
27.9675
16.3137
3
C*
19.4063
9.2217
4
C*
13.5676
17.2287
5
H*
0.3259
9.3286
6
H*
0.8697
10.1459
7
H*
1.4161
5.1339
8
H*
0.9314
9.6328
9
H*
1.9835
5.7091
10
H*
0.7106
8.8280
11
H*
1.8458
5.4999
12
N
186.7938
61.8787
13
C*
50.2212
54.5209
14
C*
32.0410
15.2336
15
C*
37.1335
24.9404
16
C*
17.6073
17.7840
17
H*
0.5447
9.5147
18
H*
0.9626
9.2233
19
H*
2.1277
6.1714
20
H*
1.1753
8.5953
21
H*
11.2711
28.9486
22
H*
1.3588
9.5389
23
H*
2.1912
6.9321
24
H*
2.1530
6.7785
25
H*
2.7712
4.4992
26
C*
45.6402
52.0259
27
H*
13.1188
31.4674
28
H*
2.3509
6.7827
29
H*
1.9213
6.0594
30
H*
1.6135
5.6546
31
H*
3.0010
5.3204
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir