WebMO Job Summary
672894: C11H12O2 UW Bootcamp syn-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
-577.025674068 Hartree
Dipole Moment
2.1051 Debye
Server
batch (686231)
CPU time
2573.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.8226866
0.09415469018
b
0.2729782
0.00910557263
c
0.2496805
0.00832844501
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
65.1874
58.2016
2
C*
15.4858
22.9767
3
H*
1.1447
9.3648
4
H*
1.3839
7.7023
5
H*
1.3839
7.7023
6
O
99.4951
166.7394
7
C*
173.6672
83.9480
8
C*
121.1506
119.1290
9
C*
152.7665
163.5121
10
C*
141.3665
197.5166
11
C*
138.7419
168.5911
12
C*
134.1065
183.9879
13
C*
135.6455
186.9696
14
C*
133.5781
184.4931
15
C*
129.7875
181.9136
16
H*
8.1658
8.4624
17
H*
7.5890
5.6947
18
H*
7.6172
5.1109
19
H*
7.6517
5.3203
20
H*
7.6451
7.1544
21
H*
8.1039
8.5305
22
H*
6.7816
8.9022
23
O
-58.6409
580.2964
24
H*
4.1761
5.3365
25
H*
4.1761
5.3365
*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
COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE