WebMO Job Summary
385148: C7H8O para cresol Cs conformer 1, 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
7
H
8
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-346.894738589 Hartree
Dipole Moment
1.3478 Debye
Server
class (386731)
CPU time
410.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.5378541
0.18472292922
b
1.4576654
0.04862248403
c
1.1622173
0.03876739621
Partial Charges
Atom
Symbol
Charge
1
C
-0.535760
2
C
0.725345
3
C
-0.322460
4
C
0.189402
5
C
0.092379
6
C
-0.012339
7
C
-0.655676
8
H
0.077421
9
H
0.067216
10
O
-0.442698
11
H
0.267463
12
H
0.092191
13
H
0.081363
14
H
0.112906
15
H
0.131625
16
H
0.131625
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
22.0968
40.2779
2
C*
135.5436
186.4488
3
C*
135.8981
171.0939
4
C*
119.6180
149.6817
5
C*
162.4226
142.3572
6
C*
116.2822
128.1916
7
C*
134.2713
156.0525
8
H*
7.1555
6.5355
9
H*
6.5813
5.4694
10
O
209.8559
72.9955
11
H*
3.5348
12.2713
12
H*
7.0778
5.4245
13
H*
7.3655
6.9669
14
H*
1.9080
6.9811
15
H*
2.4722
8.0521
16
H*
2.4722
8.0521
*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
FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.