WebMO Job Summary
261995: C12H12O2 1,5-dimethoxynaphthalene, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
12
H
12
O
2
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-615.118627188 Hartree
Dipole Moment
0.0000 Debye
Server
class (262940)
CPU time
1967.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4724957
0.04911716959
b
0.4749192
0.01584159932
c
0.3607483
0.01203326803
Partial Charges
Atom
Symbol
Charge
1
C
-0.143601
2
O
-0.492959
3
C
0.695789
4
C
-0.270522
5
C
-0.284712
6
C
-0.265477
7
C
0.085575
8
C
0.085575
9
C
-0.265477
10
C
-0.284712
11
C
-0.270522
12
C
0.695789
13
O
-0.492959
14
C
-0.143601
15
H
0.138274
16
H
0.135091
17
H
0.135091
18
H
0.086620
19
H
0.079301
20
H
0.101531
21
H
0.101531
22
H
0.079301
23
H
0.086620
24
H
0.138274
25
H
0.135091
26
H
0.135091
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.0532
73.9574
2
O
223.3591
103.2692
3
C*
162.9208
131.7425
4
C*
106.5273
149.9236
5
C*
129.3337
175.4945
6
C*
119.3400
172.4198
7
C*
132.5367
185.1468
8
C*
132.5367
185.1468
9
C*
119.3400
172.4198
10
C*
129.3337
175.4945
11
C*
106.5273
149.9236
12
C*
162.9208
131.7425
13
O
223.3591
103.2692
14
C*
56.0532
73.9574
15
H*
4.2253
8.3733
16
H*
3.8637
8.5351
17
H*
3.8637
8.5351
18
H*
6.9068
8.2353
19
H*
7.6154
5.9804
20
H*
8.1872
9.9435
21
H*
8.1872
9.9435
22
H*
7.6154
5.9804
23
H*
6.9068
8.2353
24
H*
4.2253
8.3733
25
H*
3.8637
8.5351
26
H*
3.8637
8.5351
*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
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