WebMO Job Summary
261968: C4H7O2Cl ethyl chloroacetate, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
4
H
7
ClO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-767.426874379 Hartree
Dipole Moment
3.7535 Debye
Server
class (262913)
CPU time
271.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.0860008
0.26971995406
b
0.8640270
0.02882083845
c
0.7921733
0.02642405701
Partial Charges
Atom
Symbol
Charge
1
C
-0.148783
2
C
0.306045
3
O
-0.391725
4
C
0.141036
5
C
-0.468836
6
H
0.131148
7
H
0.125900
8
H
0.125900
9
H
0.133172
10
H
0.133172
11
O
-0.378188
12
Cl
-0.034711
13
H
0.162935
14
H
0.162935
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
50.9399
58.0694
2
C*
173.8056
78.6790
3
O
112.9217
181.5027
4
C*
67.0555
63.3161
5
C*
15.1366
22.6418
6
H*
1.1445
9.4883
7
H*
1.3209
7.7784
8
H*
1.3209
7.7784
9
H*
4.1693
5.4293
10
H*
4.1693
5.4293
11
O
-101.6712
624.1631
12
Cl
841.8869
349.8621
13
H*
4.2304
8.9308
14
H*
4.2304
8.9308
*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
TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN