WebMO Job Summary
324298: 1-Fluoropropane, 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
7
F
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-218.363615855 Hartree
Dipole Moment
2.1900 Debye
Server
batch (332052)
CPU time
9.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
26.2791179
0.87657701849
b
3.5944931
0.11989938386
c
3.3635839
0.11219708202
Partial Charges
Atom
Symbol
Charge
1
C
-0.458448
2
C
-0.287074
3
C
0.039849
4
F
-0.344480
5
H
0.142006
6
H
0.142006
7
H
0.154591
8
H
0.154591
9
H
0.158750
10
H
0.149104
11
H
0.149104
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
10.0020
15.1626
2
C*
26.8768
15.8621
3
C*
91.3579
99.1917
4
F
372.8185
87.2687
5
H*
4.4183
3.3149
6
H*
4.4183
3.3149
7
H*
1.7852
6.7543
8
H*
1.7852
6.7543
9
H*
1.0336
9.0438
10
H*
0.4994
8.2442
11
H*
0.4994
8.2442
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK