WebMO Job Summary
384995: C6H7N aniline Cs, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method
B3LYP
Stoichiometry
C
6
H
7
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-287.694888529 Hartree
Dipole Moment
1.5787 Debye
Server
class (386578)
CPU time
242.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.6525377
0.18854836235
b
2.5996298
0.08671431621
c
1.7835250
0.05949199029
Partial Charges
Atom
Symbol
Charge
1
C
0.370557
2
C
-0.170473
3
C
-0.098003
4
C
-0.148319
5
C
-0.098003
6
C
-0.170473
7
H
0.068497
8
H
0.079665
9
H
0.077245
10
H
0.079665
11
H
0.068497
12
N
-0.491923
13
H
0.216534
14
H
0.216534
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
154.0216
175.8427
2
C*
117.8677
142.1007
3
C*
134.5470
183.7003
4
C*
122.1335
169.0797
5
C*
134.5470
183.7003
6
C*
117.8677
142.1007
7
H*
6.8092
6.2744
8
H*
7.3564
4.9282
9
H*
6.8902
4.2973
10
H*
7.3564
4.9282
11
H*
6.8092
6.2744
12
N
186.0249
93.8214
13
H*
3.1014
10.3041
14
H*
3.1014
10.3041
*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
A warm smile is the universal language of kindness. -- William Arthur Ward