WebMO Job Summary
124585: cis-Ethyl cinnamate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
11
H
12
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-577.017758465 Hartree
Dipole Moment
1.0056 Debye
Server
batch (127024)
CPU time
2450.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.8140518
0.09386666425
b
0.3138732
0.01046968300
c
0.2833736
0.00945232585
Partial Charges
Atom
Symbol
Charge
1
C
0.176464
2
O
-0.417713
3
C
0.460579
4
C
-0.267055
5
C
-0.393395
6
C
1.375969
7
C
-0.193998
8
C
-0.218273
9
C
-0.081981
10
C
-0.339946
11
C
-0.454510
12
H
0.166142
13
H
0.088371
14
H
0.087422
15
H
0.085015
16
H
0.086024
17
H
0.088173
18
H
0.099819
19
O
-0.481108
20
C
-0.498010
21
H
0.127078
22
H
0.123997
23
H
0.123997
24
H
0.128470
25
H
0.128470
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
65.2635
57.2140
2
O
91.3727
170.8126
3
C*
173.3825
87.8178
4
C*
122.9647
104.8021
5
C*
155.0495
149.7280
6
C*
142.1025
194.9451
7
C*
140.9463
164.8342
8
C*
132.5911
180.1586
9
C*
136.2775
189.5344
10
C*
134.0190
185.9047
11
C*
139.9832
195.5009
12
H*
10.5061
10.5374
13
H*
7.7448
6.1151
14
H*
7.6635
5.1670
15
H*
7.5936
5.3214
16
H*
7.5904
7.2121
17
H*
6.9637
9.0490
18
H*
6.0529
8.5455
19
O
-84.0197
560.6307
20
C*
15.2770
22.8403
21
H*
1.1353
9.3082
22
H*
1.3915
7.8135
23
H*
1.3915
7.8135
24
H*
4.1728
5.1029
25
H*
4.1728
5.1029
*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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