WebMO Job Summary
384996: C8H9ON acetanilide Cs, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
8
H
9
NO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-440.401941589 Hartree
Dipole Moment
3.5077 Debye
Server
class (386579)
CPU time
756.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.7379646
0.12468507797
b
0.7794052
0.02599815903
c
0.6475102
0.02159861540
Partial Charges
Atom
Symbol
Charge
1
C
-0.631349
2
C
0.667091
3
N
-0.365823
4
C
0.679496
5
C
-0.550021
6
C
-0.091545
7
C
-0.117344
8
C
-0.316842
9
C
0.112478
10
H
0.151888
11
H
0.086960
12
H
0.083140
13
H
0.083344
14
H
0.067781
15
H
0.213781
16
O
-0.480507
17
H
0.149454
18
H
0.108562
19
H
0.149454
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
25.4468
47.3294
2
C*
171.1658
104.5589
3
N
98.0595
130.6692
4
C*
146.5471
155.7614
5
C*
119.9375
139.8368
6
C*
132.8715
182.6369
7
C*
127.8471
177.6941
8
C*
135.2161
187.6259
9
C*
123.4293
176.3371
10
H*
9.2547
10.0736
11
H*
7.6088
5.3981
12
H*
7.2746
4.6518
13
H*
7.4396
5.1186
14
H*
6.7426
6.8799
15
H*
6.6844
8.4048
16
O
-103.2723
662.2117
17
H*
2.2222
6.3061
18
H*
1.5056
5.9868
19
H*
2.2222
6.3061
*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
MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"