WebMO Job Summary
131016: C14H11O3N exo product (MP2) NMR, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) NMR Geom=Connectivity
Method
MP2
Stoichiometry
C
14
H
11
NO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RHF Energy
-815.808801997 Hartree
MP2 Energy
-819.00663684968 Hartree
Dipole Moment
3.5332 Debye
Server
class (131787)
CPU time
162980.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.1539756
0.03849248269
b
0.2842970
0.00948312716
c
0.2571456
0.00857745394
Partial Charges
Atom
Symbol
Charge
1
C
0.397015
2
C
-0.268319
3
N
0.091140
4
C
0.082940
5
O
-0.505382
6
C
0.167830
7
H
0.131812
8
C
0.140061
9
H
0.144877
10
O
-0.334832
11
C
0.145271
12
H
0.143477
13
C
-0.166099
14
H
0.121499
15
C
-0.216287
16
H
0.121624
17
C
0.075416
18
C
-0.016196
19
C
-0.266953
20
C
-0.047834
21
C
-0.172051
22
C
0.057443
23
H
0.115420
24
H
0.103550
25
H
0.103376
26
H
0.104106
27
H
0.126259
28
O
-0.509843
29
H
0.130679
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.1254
28.7677
2
C*
175.3176
83.9582
3
N
59.2954
102.1322
4
C*
175.6180
84.3183
5
O
-62.2498
634.6938
6
C*
51.7780
27.0659
7
H*
2.7031
9.5611
8
C*
88.4623
54.4844
9
H*
5.4988
7.2656
10
O
204.1383
77.4281
11
C*
88.3397
55.7516
12
H*
5.3818
7.3079
13
C*
139.5948
161.0661
14
H*
6.7537
1.4107
15
C*
139.3400
160.2566
16
H*
6.7505
1.2982
17
C*
136.4786
131.5652
18
C*
129.0747
167.4518
19
C*
130.6448
178.3776
20
C*
129.1968
178.7427
21
C*
130.4700
178.1383
22
C*
129.1772
166.6461
23
H*
7.7478
8.9630
24
H*
7.8366
4.8768
25
H*
7.7117
4.1261
26
H*
7.8307
5.1836
27
H*
7.7435
9.3774
28
O
-62.4837
633.0465
29
H*
2.7197
9.7211
*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
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND