WebMO Job Summary
341936: C6H14O, 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
6
H
14
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-312.113887331 Hartree
Dipole Moment
1.5792 Debye
Server
batch (349978)
CPU time
83.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.3115712
0.14381853462
b
1.7793180
0.05935165987
c
1.4226075
0.04745307836
Partial Charges
Atom
Symbol
Charge
1
C
0.155087
2
C
-0.450082
3
H
0.154478
4
H
0.156221
5
H
0.143171
6
C
-0.468098
7
H
0.169397
8
H
0.137977
9
H
0.151329
10
O
-0.526747
11
C
0.163058
12
C
-0.496715
13
H
0.164288
14
H
0.130594
15
H
0.156635
16
C
-0.431366
17
H
0.152785
18
H
0.145285
19
H
0.138030
20
H
0.129163
21
H
0.125509
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
76.8320
52.2536
2
C*
22.3335
31.5203
3
H*
1.2456
8.6952
4
H*
1.0692
6.5417
5
H*
0.6997
8.0017
6
C*
46.9033
42.0183
7
H*
12.5610
33.6958
8
H*
1.2662
6.8741
9
H*
1.4931
6.0559
10
O
243.9329
47.2928
11
C*
74.0778
71.7229
12
C*
34.0026
28.3661
13
H*
13.5057
35.9595
14
H*
0.2876
6.7998
15
H*
2.3832
3.0768
16
C*
25.4903
32.9185
17
H*
1.4011
8.5628
18
H*
1.1214
5.3281
19
H*
0.6394
8.4768
20
H*
4.3517
5.3221
21
H*
4.6976
4.4992
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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