WebMO Job Summary
611209: C8H12, 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
8
H
12
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-312.026395139 Hartree
Dipole Moment
0.0000 Debye
Server
default (2773610)
CPU time
53.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.5077708
0.08365022979
b
2.3227995
0.07748025135
c
1.3328920
0.04446049140
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
31.3614
24.1049
2
C*
129.1348
145.7778
3
C*
129.1348
145.7778
4
C*
31.3614
24.1049
5
C*
31.3614
24.1049
6
C*
129.1348
145.7778
7
C*
129.1348
145.7778
8
C*
31.3614
24.1049
9
H*
2.2315
4.7033
10
H*
1.9236
8.9189
11
H*
6.1026
3.7637
12
H*
6.1026
3.7637
13
H*
2.2315
4.7033
14
H*
1.9236
8.9189
15
H*
1.9236
8.9189
16
H*
2.2315
4.7033
17
H*
6.1026
3.7637
18
H*
6.1026
3.7637
19
H*
1.9236
8.9189
20
H*
2.2315
4.7033
*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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