WebMO Job Summary
672896: C11H14O2 UW Bootcamp hydrocinnamic acid, 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
14
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-578.246982919 Hartree
Dipole Moment
1.8213 Debye
Server
batch (686233)
CPU time
2647.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.7205180
0.09074671251
b
0.2686986
0.00896282054
c
0.2460211
0.00820638056
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
32.0704
33.2789
2
C*
33.5318
39.0858
3
C*
180.2814
91.2431
4
O
104.8210
191.3870
5
C*
65.4675
59.9433
6
C*
15.3831
23.0340
7
H*
1.1344
9.5564
8
H*
1.3634
7.6716
9
H*
1.3634
7.6716
10
H*
4.1343
5.5309
11
H*
4.1343
5.5309
12
O
-95.2225
610.2515
13
H*
2.7959
5.1747
14
H*
2.7959
5.1747
15
C*
147.6869
201.0785
16
C*
134.7855
169.4181
17
C*
133.3060
183.0671
18
C*
130.3454
180.9949
19
C*
133.4814
183.3601
20
C*
128.7499
176.0734
21
H*
7.2933
10.3328
22
H*
7.5485
5.9117
23
H*
7.4461
4.8300
24
H*
7.5735
5.2968
25
H*
7.5824
8.5522
26
H*
3.1885
5.6356
27
H*
3.1885
5.6356
*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
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