WebMO Job Summary
608984: C11H14O2, 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
11
H
14
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-578.06011073 Hartree
Dipole Moment
4.1153 Debye
Server
short (2751373)
CPU time
191.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.6785260
0.05598960065
b
0.3088229
0.01030122312
c
0.2890373
0.00964124655
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
34.1784
33.4758
2
C*
37.2481
43.6529
3
C*
161.0592
75.0649
4
O
126.2933
178.4441
5
C*
61.9786
55.4624
6
C*
15.7102
21.4693
7
H*
0.8826
8.7649
8
H*
1.4655
7.8732
9
H*
1.4655
7.8732
10
H*
3.7925
4.1870
11
H*
3.7925
4.1870
12
O
-85.7522
587.3582
13
H*
2.2647
6.6425
14
H*
2.2647
6.6425
15
C*
134.3155
184.1906
16
C*
121.8926
151.6767
17
C*
121.7701
165.1523
18
C*
119.5388
165.7325
19
C*
121.7701
165.1523
20
C*
121.8926
151.6767
21
H*
7.0550
7.5340
22
H*
7.1680
4.6642
23
H*
7.0806
3.9732
24
H*
7.1680
4.6642
25
H*
7.0550
7.5340
26
H*
2.8007
5.5841
27
H*
2.8007
5.5841
*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