WebMO Job Summary
556320: C9H9O4N ethyl meta nitrobenzoate isomer 2, 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
-703.94780536 Hartree
Dipole Moment
2.7504 Debye
Server
batch (569383)
CPU time
364.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.1322104
0.03776647376
b
0.3997084
0.01333283708
c
0.2965128
0.00989060238
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
61.4481
56.4480
2
C*
14.3720
19.2920
3
H*
1.1393
9.2457
4
H*
1.5700
7.4768
5
H*
1.5700
7.4768
6
O
139.5178
140.3165
7
C*
156.0256
72.9683
8
C*
126.0005
146.3119
9
C*
119.7783
171.6075
10
C*
141.7254
100.4851
11
C*
121.9697
173.4257
12
C*
122.4222
165.4017
13
C*
130.8142
185.5560
14
H*
8.3796
7.7362
15
H*
7.4225
4.8307
16
H*
8.2980
4.9996
17
N
-109.8014
262.7894
18
O
-268.1258
710.4951
19
O
-268.1717
708.4280
20
H*
8.8232
8.4134
21
O
-51.3922
579.2057
22
H*
4.3036
5.9275
23
H*
4.3036
5.9275
*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
ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN