WebMO Job Summary
124583: trans-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
-577.025698372 Hartree
Dipole Moment
2.1042 Debye
Server
batch (127022)
CPU time
2406.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.8234304
0.09417950067
b
0.2729278
0.00910389147
c
0.2496439
0.00832722416
Partial Charges
Atom
Symbol
Charge
1
C
0.174694
2
O
-0.436359
3
C
0.407842
4
C
-0.203724
5
C
0.100878
6
C
0.732017
7
C
-0.012837
8
C
-0.196687
9
C
-0.061467
10
C
-0.444107
11
C
-0.365262
12
H
0.086135
13
H
0.087441
14
H
0.088955
15
H
0.088110
16
H
0.092470
17
H
0.126665
18
H
0.088933
19
O
-0.478242
20
C
-0.505447
21
H
0.126866
22
H
0.123128
23
H
0.123128
24
H
0.128435
25
H
0.128435
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
65.0707
58.0737
2
O
99.5330
165.6581
3
C*
173.5185
83.6370
4
C*
122.9819
121.2625
5
C*
153.4613
164.4914
6
C*
142.4922
199.2585
7
C*
138.8293
169.2376
8
C*
133.9244
184.1607
9
C*
135.5874
186.8867
10
C*
133.5823
184.8899
11
C*
129.8862
181.5793
12
H*
8.1824
8.4659
13
H*
7.6015
5.6612
14
H*
7.5902
5.1257
15
H*
7.6083
5.4393
16
H*
7.6822
7.1591
17
H*
8.2108
9.0276
18
H*
6.7680
8.9885
19
O
-58.8370
580.3176
20
C*
15.5935
23.4054
21
H*
1.1720
9.4081
22
H*
1.3769
7.6868
23
H*
1.3769
7.6868
24
H*
4.1848
5.3644
25
H*
4.1848
5.3644
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST.