WebMO Job Summary
124506: Acetophenone, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
8
H
8
O
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-384.84108521 Hartree
Dipole Moment
3.1030 Debye
Server
batch (126945)
CPU time
1022.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.7205723
0.12410493329
b
1.2257448
0.04088644552
c
0.9272927
0.03093115505
Partial Charges
Atom
Symbol
Charge
1
C
-0.615491
2
C
0.208517
3
C
0.765946
4
C
0.264773
5
C
-0.275123
6
C
-0.101754
7
C
-0.359833
8
C
-0.694934
9
H
0.137641
10
H
0.127002
11
H
0.129188
12
H
0.129419
13
H
0.166058
14
O
-0.418230
15
H
0.186617
16
H
0.175101
17
H
0.175101
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
30.1943
46.8583
2
C*
218.5749
195.2266
3
C*
157.4335
201.6410
4
C*
148.3355
228.6830
5
C*
149.3677
213.4999
6
C*
153.9822
220.3061
7
C*
146.8008
214.5050
8
C*
148.7363
209.8795
9
H*
8.8272
9.0696
10
H*
8.4721
6.8526
11
H*
8.3709
6.4765
12
H*
8.2739
6.2958
13
H*
9.4515
8.0351
14
O
-406.6263
1149.6135
15
H*
2.3944
6.2512
16
H*
2.7721
4.3302
17
H*
2.7721
4.3302
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY