WebMO Job Summary
324256: 2-(4-Methylphenyl)propanoic acid, 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
10
H
12
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-538.715356649 Hartree
Dipole Moment
1.7075 Debye
Server
batch (332010)
CPU time
191.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.8749992
0.06254324116
b
0.5356617
0.01786775103
c
0.4506155
0.01503091515
Partial Charges
Atom
Symbol
Charge
1
C
-0.519328
2
C
0.152932
3
C
-0.185463
4
C
-0.168844
5
C
0.113903
6
C
-0.158645
7
C
-0.184253
8
H
0.127429
9
H
0.154689
10
C
-0.246180
11
C
-0.445645
12
H
0.163515
13
H
0.175251
14
H
0.153177
15
C
0.612266
16
O
-0.633767
17
H
0.411359
18
O
-0.452424
19
H
0.183852
20
H
0.135862
21
H
0.126944
22
H
0.154843
23
H
0.163818
24
H
0.164710
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.1438
35.4170
2
C*
137.8825
180.4125
3
C*
126.8670
155.6399
4
C*
125.3144
166.8527
5
C*
132.1742
160.8507
6
C*
131.2392
165.3166
7
C*
128.5215
146.2902
8
H*
7.3588
6.6955
9
H*
8.4309
8.0243
10
C*
46.7810
18.5201
11
C*
21.3250
7.6141
12
H*
1.6822
8.6690
13
H*
2.0435
5.8360
14
H*
1.3396
7.3548
15
C*
190.1503
94.2334
16
O
72.5705
227.7315
17
H*
8.1029
10.3533
18
O
-189.4567
629.2342
19
H*
4.0354
5.3437
20
H*
7.7117
11.1468
21
H*
7.4140
7.2294
22
H*
1.7489
6.8414
23
H*
2.3520
7.7857
24
H*
2.3735
7.7300
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
"TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE