WebMO Job Summary
124633: 8. 2,6-dimethylphenol, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
8
H
10
O
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-386.050751143 Hartree
Dipole Moment
1.4694 Debye
Server
batch (127072)
CPU time
1169.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.2956160
0.07657350740
b
1.7815257
0.05942530082
c
1.0156847
0.03387959480
Partial Charges
Atom
Symbol
Charge
1
C
-0.692210
2
C
1.103460
3
C
-0.671959
4
C
1.253732
5
C
-0.783838
6
C
-0.100060
7
C
-0.771131
8
H
0.120232
9
H
0.117929
10
H
0.123205
11
C
-0.584223
12
H
0.175344
13
H
0.175344
14
H
0.149324
15
O
-0.415498
16
H
0.283061
17
H
0.176387
18
H
0.164515
19
H
0.176387
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
16.0474
28.6169
2
C*
136.9654
177.4959
3
C*
172.9395
155.9695
4
C*
144.0508
192.6136
5
C*
150.0652
179.9182
6
C*
138.0722
197.4530
7
C*
147.9569
176.5187
8
H*
7.6706
7.3174
9
H*
7.5926
5.8844
10
H*
7.7896
7.3020
11
C*
18.6857
28.3975
12
H*
2.4936
8.3632
13
H*
2.4936
8.3632
14
H*
1.9419
8.0771
15
O
210.3101
85.4444
16
H*
4.4061
13.3841
17
H*
2.1659
8.6387
18
H*
2.2743
8.1976
19
H*
2.1659
8.6387
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR