WebMO Job Summary
255694: C11H12O2, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
11
H
12
O
2
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-573.22568672 Hartree
Dipole Moment
1.2048 Debye
Server
batch (261086)
CPU time
198.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.8563097
0.06191982655
b
0.4387496
0.01463511133
c
0.3812970
0.01271869888
Partial Charges
Atom
Symbol
Charge
1
C
0.004873
2
O
-0.655360
3
C
0.809386
4
C
-0.317982
5
C
-0.114138
6
C
0.008131
7
C
-0.200677
8
C
-0.213526
9
C
-0.187399
10
C
-0.207916
11
C
-0.140293
12
H
0.207840
13
H
0.194030
14
H
0.197018
15
H
0.194348
16
H
0.198621
17
H
0.223655
18
H
0.217162
19
O
-0.595179
20
C
-0.493767
21
H
0.173423
22
H
0.174851
23
H
0.168126
24
H
0.180644
25
H
0.174126
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.4093
50.3860
2
O
188.3362
155.0428
3
C*
170.2932
110.5508
4
C*
111.9757
117.6452
5
C*
163.3263
191.0408
6
C*
133.1377
178.5047
7
C*
126.5975
172.8492
8
C*
121.6211
172.5449
9
C*
128.4356
182.5956
10
C*
119.2502
168.3987
11
C*
141.6651
184.7021
12
H*
8.5880
8.0330
13
H*
7.1809
4.3819
14
H*
7.5374
3.5184
15
H*
7.3708
3.4306
16
H*
7.4152
5.5389
17
H*
8.3170
4.7347
18
H*
5.7025
4.9084
19
O
-82.0670
624.9928
20
C*
17.3375
19.1420
21
H*
1.6577
8.0451
22
H*
1.6163
8.7028
23
H*
1.1783
9.8801
24
H*
3.8500
5.7819
25
H*
4.0038
5.2132
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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