WebMO Job Summary
379278: C7H7OCl 4'-chloroanisole, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
7
H
7
ClO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-806.367088117 Hartree
Dipole Moment
2.8958 Debye
Server
batch (390462)
CPU time
68.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.8439951
0.16157828427
b
0.6793270
0.02265990961
c
0.5980514
0.01994884741
Partial Charges
Atom
Symbol
Charge
1
C
-0.217731
2
O
-0.504975
3
C
0.377337
4
C
-0.167283
5
C
-0.132934
6
C
-0.069512
7
C
-0.138153
8
C
-0.190592
9
H
0.139834
10
H
0.154329
11
Cl
-0.034885
12
H
0.155371
13
H
0.147635
14
H
0.173326
15
H
0.154117
16
H
0.154117
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.3595
65.4464
2
O
237.6091
82.6413
3
C*
149.2565
128.3408
4
C*
112.2161
133.8252
5
C*
123.2956
140.7285
6
C*
127.8237
93.7959
7
C*
122.9219
140.6596
8
C*
103.8782
141.5512
9
H*
6.2905
7.0522
10
H*
6.9400
7.1280
11
Cl
742.8121
457.3279
12
H*
6.9566
6.7938
13
H*
6.6120
5.5608
14
H*
3.8805
7.9691
15
H*
3.4792
7.9766
16
H*
3.4792
7.9766
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei