WebMO Job Summary
324321: 4-Methoxybenzaldehyde, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
8
H
8
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-460.068064578 Hartree
Dipole Moment
4.5592 Debye
Server
batch (332075)
CPU time
84.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.4421863
0.14817538539
b
0.6479530
0.02161338562
c
0.5674988
0.01892972237
Partial Charges
Atom
Symbol
Charge
1
C
-0.209561
2
O
-0.550576
3
C
0.370868
4
C
-0.190048
5
C
-0.179005
6
C
0.070672
7
C
-0.158544
8
C
-0.170026
9
H
0.157671
10
H
0.175842
11
C
0.188818
12
O
-0.427754
13
H
0.132052
14
H
0.145413
15
H
0.140804
16
H
0.180801
17
H
0.161286
18
H
0.161286
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
58.9916
75.4325
2
O
171.7484
125.8203
3
C*
171.6083
123.2414
4
C*
115.3892
151.3924
5
C*
130.9544
169.4953
6
C*
134.9713
162.4160
7
C*
128.8133
177.6680
8
C*
116.9453
143.3532
9
H*
7.1903
5.6468
10
H*
8.4785
5.5426
11
C*
197.4512
147.6283
12
O
-360.4279
1095.9177
13
H*
10.3173
2.6322
14
H*
7.6287
4.5590
15
H*
6.9901
7.8568
16
H*
4.0026
7.1382
17
H*
3.7048
7.4285
18
H*
3.7048
7.4285
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL