WebMO Job Summary
285795: C13H16O4, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
13
H
16
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-805.870878682 Hartree
Dipole Moment
1.4413 Debye
Server
batch (293654)
CPU time
734.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.6032656
0.02012277440
b
0.3941271
0.01314666495
c
0.2806052
0.00935998196
Partial Charges
Atom
Symbol
Charge
1
C
-0.221767
2
C
-0.099570
3
C
-0.091809
4
C
-0.215152
5
C
-0.251615
6
H
0.147048
7
H
0.146866
8
C
0.074237
9
C
0.077511
10
C
0.577288
11
O
-0.491005
12
O
-0.463379
13
C
-0.032056
14
C
-0.465963
15
H
0.164997
16
H
0.152992
17
H
0.161536
18
H
0.162208
19
H
0.159162
20
C
0.570457
21
O
-0.487916
22
O
-0.457942
23
C
-0.033444
24
C
-0.465104
25
H
0.152972
26
H
0.162472
27
H
0.164025
28
H
0.162783
29
H
0.159478
30
H
0.142583
31
H
0.145113
32
H
0.140290
33
H
0.152707
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.7424
22.1979
2
C*
137.6121
155.1024
3
C*
138.5649
156.4744
4
C*
57.0492
21.4251
5
C*
72.7993
15.3918
6
H*
2.0566
8.9059
7
H*
2.2374
7.6654
8
C*
150.6249
139.3491
9
C*
147.5336
135.9306
10
C*
156.7361
80.5936
11
O
-70.2959
585.7622
12
O
129.6971
149.1455
13
C*
60.2366
54.6148
14
C*
14.7906
18.9393
15
H*
1.3110
7.2309
16
H*
0.9936
9.5658
17
H*
1.3340
7.5782
18
H*
4.1266
6.3344
19
H*
4.0363
5.6223
20
C*
157.6182
82.6713
21
O
-67.5686
580.1018
22
O
127.3434
147.4200
23
C*
60.1043
54.4953
24
C*
14.7597
18.8711
25
H*
1.0141
9.4304
26
H*
1.3983
7.1848
27
H*
1.3596
7.6163
28
H*
4.2158
6.1098
29
H*
4.0090
5.3270
30
H*
3.5073
5.3026
31
H*
6.9562
2.5273
32
H*
6.8605
2.4745
33
H*
3.9188
5.8441
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)