WebMO Job Summary
324299: C3H4FCl, 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
3
H
4
ClF
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-676.707991672 Hartree
Dipole Moment
2.1333 Debye
Server
batch (332053)
CPU time
13.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.3992807
0.38023907526
b
1.6943085
0.05651604818
c
1.5366337
0.05125658298
Partial Charges
Atom
Symbol
Charge
1
C
-0.414814
2
C
-0.137157
3
C
0.158135
4
H
0.174641
5
F
-0.317565
6
H
0.171387
7
H
0.205703
8
H
0.209791
9
Cl
-0.050120
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
36.2217
36.7618
2
C*
112.2015
118.6859
3
C*
165.1637
71.1758
4
H*
7.7504
8.2696
5
F
249.5645
143.2768
6
H*
5.8538
3.1426
7
H*
3.2807
9.5390
8
H*
3.7234
9.0060
9
Cl
817.0864
377.0272
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648