WebMO Job Summary
556279: C9H9O4N ethyl para nitrobenzoate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
9
H
9
NO
4
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-703.947121127 Hartree
Dipole Moment
4.6821 Debye
Server
batch (569342)
CPU time
331.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.0914477
0.06976318597
b
0.2868074
0.00956686509
c
0.2530185
0.00843978870
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
61.3293
56.1726
2
C*
14.3790
19.2762
3
H*
1.1392
9.2196
4
H*
1.5054
7.4920
5
H*
1.5054
7.4920
6
O
138.0035
140.4351
7
C*
156.1490
72.5651
8
C*
129.2798
155.6532
9
C*
126.3528
175.6471
10
C*
118.2518
167.7299
11
C*
143.6382
103.8904
12
C*
118.2724
167.2433
13
C*
123.9626
170.2775
14
H*
8.0504
8.6813
15
H*
8.1833
5.6889
16
N
-110.0545
262.8381
17
O
-273.3327
717.3473
18
O
-272.9436
715.7697
19
H*
8.2177
5.2834
20
H*
8.2636
7.5322
21
O
-58.1850
589.0231
22
H*
4.2919
5.8937
23
H*
4.2919
5.8937
*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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