WebMO Job Summary
672932: C7H6O3 UW-Bootcamp salicylic acid, 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
7
H
6
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-496.21251906 Hartree
Dipole Moment
0.7912 Debye
Server
batch (686269)
CPU time
1184.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.3395279
0.07803825072
b
1.2132648
0.04047015752
c
0.7989396
0.02664975648
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
168.6026
153.0362
2
C*
116.1466
130.3716
3
C*
139.9671
191.1318
4
C*
123.5903
170.5516
5
C*
141.9920
191.1679
6
C*
122.4409
148.9439
7
H*
7.2308
5.8866
8
H*
7.7141
5.1353
9
H*
7.1118
4.6465
10
H*
8.4434
7.5177
11
C*
170.5791
74.8231
12
O
-70.1364
488.5107
13
O
126.1221
193.5259
14
H*
6.0441
10.4546
15
O
186.2895
104.4657
16
H*
8.2303
17.9263
*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
A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.