WebMO Job Summary
385078: C8H8O2 4'-methoxybenzaldehyde, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
8
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.240415843 Hartree
Dipole Moment
4.2977 Debye
Server
class (386661)
CPU time
711.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.1957578
0.13995541542
b
0.7159862
0.02388272890
c
0.6140111
0.02048120570
Partial Charges
Atom
Symbol
Charge
1
C
-0.145528
2
O
-0.437060
3
C
0.227712
4
C
0.208183
5
C
-0.514782
6
C
0.694528
7
C
-0.519944
8
C
-0.112076
9
H
0.095985
10
H
0.093999
11
C
0.113417
12
O
-0.412956
13
H
0.076894
14
H
0.121136
15
H
0.091719
16
H
0.141893
17
H
0.138440
18
H
0.138440
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.4954
74.2775
2
O
206.9468
98.0450
3
C*
171.9023
144.9740
4
C*
113.1382
158.6878
5
C*
135.0053
199.9475
6
C*
136.0203
174.4521
7
C*
140.7662
190.0061
8
C*
121.9546
147.6965
9
H*
7.2771
6.3505
10
H*
7.7790
4.7798
11
C*
194.0908
133.5094
12
O
-286.0089
988.7606
13
H*
10.3716
2.9985
14
H*
8.4714
6.4710
15
H*
7.0205
8.0657
16
H*
4.0570
7.6587
17
H*
3.7600
7.8403
18
H*
3.7600
7.8403
*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 TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD