WebMO Job Summary
556276: C9H10O2 ethyl benzoate, 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
10
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-499.447760685 Hartree
Dipole Moment
1.9920 Debye
Server
batch (569339)
CPU time
220.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.7544237
0.09187768493
b
0.6049099
0.02017762235
c
0.4990802
0.01664752353
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
60.2319
54.1472
2
C*
14.6458
19.4347
3
H*
1.0767
9.1358
4
H*
1.4648
7.4595
5
H*
1.4648
7.4595
6
O
142.7883
146.0619
7
C*
157.3518
73.6174
8
C*
123.8845
150.6240
9
C*
125.3655
177.7023
10
C*
121.4833
165.7970
11
C*
125.4674
172.9680
12
C*
121.1452
164.8886
13
C*
123.1835
172.0262
14
H*
7.9480
8.5112
15
H*
7.2379
5.1045
16
H*
7.3617
4.6442
17
H*
7.3076
4.7431
18
H*
8.1499
7.4366
19
O
-46.4845
572.3871
20
H*
4.2196
5.9291
21
H*
4.2196
5.9291
*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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