WebMO Job Summary
672887: C9H11O2N UW-Bootcamp ethyl 4-aminobenzoate, 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
9
H
11
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-554.980892998 Hartree
Dipole Moment
3.5080 Debye
Server
batch (686224)
CPU time
2654.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.6045572
0.08687867658
b
0.4408134
0.01470395229
c
0.3788835
0.01263819319
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
64.8191
58.2383
2
O
120.1233
155.7253
3
C*
172.2822
80.9830
4
C*
126.2456
149.6841
5
C*
139.1112
194.9498
6
C*
116.8619
138.4945
7
C*
157.1986
179.5831
8
C*
116.1527
136.9756
9
C*
137.0217
188.6424
10
H*
8.1821
8.8584
11
H*
6.6718
6.5143
12
N
181.6098
89.6327
13
H*
3.3960
10.2532
14
H*
3.4151
10.3633
15
H*
6.7882
6.2518
16
H*
8.3833
7.6581
17
O
-58.3515
573.4410
18
C*
15.4535
23.0046
19
H*
1.1817
9.5212
20
H*
1.4394
7.5758
21
H*
1.4321
7.5774
22
H*
4.2235
5.7493
23
H*
4.2258
5.7587
*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
YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859