WebMO Job Summary
672933: C8H8O3 UW-Bootcamp methyl salicylate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.524121598 Hartree
Dipole Moment
1.1045 Debye
Server
batch (686270)
CPU time
1631.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.2705360
0.07573692865
b
0.8288611
0.02764783029
c
0.6095339
0.02033186238
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
54.1743
70.9221
2
O
144.8093
151.5618
3
C*
173.1820
70.3767
4
C*
118.0600
130.5247
5
C*
168.2973
152.1182
6
C*
122.3113
147.9973
7
C*
141.1228
189.8816
8
C*
123.3361
169.4863
9
C*
139.2890
190.7404
10
H*
8.4644
7.8905
11
H*
7.0683
4.6720
12
H*
7.6507
5.0649
13
H*
7.2097
5.9843
14
O
188.0439
104.8968
15
H*
8.5286
20.4096
16
O
-70.5417
564.3924
17
H*
4.0639
8.3445
18
H*
4.0639
8.3445
19
H*
3.7012
7.3419
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885