WebMO Job Summary
33176: C7H9N p-toluidine Cs, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
9
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-327.022519191 Hartree
Dipole Moment
1.3298 Debye
Server
class (33657)
CPU time
266.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.5043560
0.18360555288
b
1.4524246
0.04844766975
c
1.1587112
0.03865044530
Partial Charges
Atom
Symbol
Charge
1
C
-0.532869
2
C
0.814652
3
C
-0.532601
4
C
-0.035612
5
C
0.263821
6
C
-0.035612
7
C
-0.532601
8
H
0.076316
9
H
0.068336
10
N
-0.498347
11
H
0.216319
12
H
0.216319
13
H
0.068336
14
H
0.076316
15
H
0.117368
16
H
0.117368
17
H
0.132492
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
22.1594
40.0956
2
C*
133.1081
182.1324
3
C*
135.0251
163.9062
4
C*
118.0905
139.9790
5
C*
151.5812
172.3290
6
C*
118.0905
139.9790
7
C*
135.0251
163.9062
8
H*
7.1776
6.7220
9
H*
6.7047
6.2471
10
N
187.7334
94.4422
11
H*
3.0032
10.3790
12
H*
3.0032
10.3790
13
H*
6.7047
6.2471
14
H*
7.1776
6.7220
15
H*
2.1155
7.3184
16
H*
2.1155
7.3184
17
H*
2.4789
8.4850
*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
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