WebMO Job Summary
556278: C9H9O4N ethyl meta nitrobenzoate isomer 1, 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
-703.947100899 Hartree
Dipole Moment
6.1026 Debye
Server
batch (569341)
CPU time
335.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.8164532
0.06059035681
b
0.3196267
0.01066159910
c
0.2727281
0.00909723019
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
61.1867
56.1533
2
C*
14.4306
19.3090
3
H*
1.1389
9.2189
4
H*
1.4886
7.4859
5
H*
1.4886
7.4859
6
O
139.8471
143.5006
7
C*
155.7318
71.7698
8
C*
126.1601
145.9560
9
C*
121.8697
176.6393
10
C*
142.0892
100.4667
11
C*
121.8484
173.4136
12
C*
122.2164
164.2100
13
C*
128.5237
179.8198
14
H*
8.1552
8.8125
15
H*
7.3659
5.2014
16
H*
8.2943
5.1300
17
N
-109.5861
261.9610
18
O
-272.5257
716.4757
19
O
-267.1971
706.1100
20
H*
9.0051
7.5404
21
O
-53.2274
581.3591
22
H*
4.3078
5.9017
23
H*
4.3078
5.9017
*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
SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1