WebMO Job Summary
385151: C2H3O2Cl chloroacetic acid Cs, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
2
H
3
ClO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-688.784293474 Hartree
Dipole Moment
2.8660 Debye
Server
class (386734)
CPU time
54.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.5531809
0.35201622384
b
2.3101842
0.07705945024
c
1.9178767
0.06397348061
Partial Charges
Atom
Symbol
Charge
1
C
-0.142040
2
C
0.292028
3
O
-0.386459
4
H
0.299858
5
O
-0.386639
6
Cl
-0.015661
7
H
0.169457
8
H
0.169457
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
49.7237
55.6005
2
C*
173.3402
84.6631
3
O
126.6101
208.9160
4
H*
5.7770
11.6090
5
O
-103.1577
565.1716
6
Cl
842.1049
350.5704
7
H*
4.2994
9.1554
8
H*
4.2994
9.1554
*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
HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.