WebMO Job Summary
385087: C11H12O2 aldol condensation product, 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
11
H
12
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-576.998912608 Hartree
Dipole Moment
4.2817 Debye
Server
class (386670)
CPU time
1471.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.2896491
0.10973088256
b
0.2772505
0.00924808122
c
0.2565229
0.00855668290
Partial Charges
Atom
Symbol
Charge
1
C
-0.157758
2
O
-0.440042
3
C
0.256261
4
C
-0.194798
5
C
-0.228470
6
C
0.803767
7
C
-0.386258
8
C
-0.401611
9
H
0.093800
10
H
0.086201
11
C
-0.097350
12
C
0.116432
13
C
0.386039
14
C
-0.553144
15
H
0.143363
16
H
0.133898
17
H
0.133898
18
O
-0.491494
19
H
0.074671
20
H
0.126709
21
H
0.093654
22
H
0.089819
23
H
0.140133
24
H
0.136139
25
H
0.136139
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.2257
74.2255
2
O
210.8941
93.1529
3
C*
169.6734
143.1196
4
C*
112.4213
155.5716
5
C*
141.6288
169.5456
6
C*
133.4069
184.9138
7
C*
131.2598
180.9084
8
C*
123.3132
148.5584
9
H*
7.1631
6.5100
10
H*
8.0388
7.9520
11
C*
148.9965
167.6235
12
C*
122.7410
122.8322
13
C*
200.1462
173.2734
14
C*
32.5560
54.8255
15
H*
1.9644
6.0061
16
H*
2.3192
4.1655
17
H*
2.3192
4.1655
18
O
-265.0767
939.9932
19
H*
6.9296
9.6031
20
H*
8.0220
7.3850
21
H*
7.6272
7.2052
22
H*
6.9023
7.7931
23
H*
4.0158
7.8191
24
H*
3.7176
7.8782
25
H*
3.7176
7.8782
*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
ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION