WebMO Job Summary
672929: C9H8O4 UW-Bootcamp aspirin, 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
9
H
8
O
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-648.903535691 Hartree
Dipole Moment
2.8928 Debye
Server
batch (686266)
CPU time
3241.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.1249043
0.03752276850
b
0.7512856
0.02506019014
c
0.5001178
0.01668213414
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
22.6206
46.2595
2
C*
176.5568
84.1484
3
O
66.6238
180.1155
4
C*
161.3212
124.7801
5
C*
128.2914
148.8033
6
C*
140.8733
193.6267
7
C*
130.1388
181.3337
8
C*
139.7298
189.5647
9
C*
128.9602
155.8504
10
H*
7.2376
7.1736
11
H*
7.7873
5.1812
12
H*
7.5447
4.8224
13
H*
8.7478
7.7441
14
C*
171.2850
83.6365
15
O
119.0433
186.7437
16
H*
5.9930
9.7634
17
O
-76.5468
509.4802
18
O
-109.5381
573.5824
19
H*
1.8928
7.6946
20
H*
2.4423
5.0871
21
H*
2.3621
6.5111
*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
THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886)