WebMO Job Summary
672895: C11H12O2 UW Bootcamp anti-ethyl trans-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
-577.012472196 Hartree
Dipole Moment
5.1062 Debye
Server
batch (686232)
CPU time
2683.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.9828217
0.06613981263
b
0.3134362
0.01045510625
c
0.2715751
0.00905877025
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
67.1149
58.7356
2
C*
16.6223
24.1416
3
H*
1.1134
9.1875
4
H*
1.4937
7.7479
5
H*
1.4937
7.7479
6
O
111.1568
189.7944
7
C*
170.3034
75.6705
8
C*
113.5977
129.1127
9
C*
156.9793
169.6937
10
C*
141.3079
197.1798
11
C*
139.5310
169.8506
12
C*
134.4107
184.7309
13
C*
136.1776
187.8707
14
C*
133.6058
184.5390
15
C*
129.4435
180.2640
16
H*
8.1609
8.5371
17
H*
7.5954
5.8016
18
H*
7.6459
5.1353
19
H*
7.6781
5.3166
20
H*
7.6970
7.1070
21
H*
8.2880
8.5328
22
H*
6.9929
11.0633
23
O
-79.9483
565.0333
24
H*
4.2588
4.3303
25
H*
4.2588
4.3303
*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
LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON