WebMO Job Summary
672928: C10H12O3 UW-Bootcamp ethyl 4-methoxycinnamate, 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
10
H
12
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-614.161989654 Hartree
Dipole Moment
1.9201 Debye
Server
batch (686265)
CPU time
2670.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.5494799
0.08504149561
b
0.3330234
0.01110846491
c
0.2961905
0.00987985161
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.1766
73.9947
2
O
211.6465
92.0588
3
C*
170.7329
144.8476
4
C*
111.6396
156.5339
5
C*
139.1009
194.9292
6
C*
128.4552
152.6632
7
C*
136.4556
187.9643
8
C*
121.2558
146.1739
9
H*
7.1434
6.5722
10
H*
8.3006
8.9828
11
C*
172.2516
80.2426
12
O
117.9347
153.3487
13
C*
65.1067
58.7404
14
C*
15.4081
22.9264
15
H*
1.2047
9.5701
16
H*
1.4568
7.5932
17
H*
1.4568
7.5932
18
H*
4.2516
5.7445
19
H*
4.2516
5.7445
20
O
-62.0694
578.3935
21
H*
8.5991
8.2357
22
H*
6.9311
7.9180
23
H*
4.0175
7.8969
24
H*
3.7470
7.9262
25
H*
3.7470
7.9262
*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
HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER