WebMO Job Summary
324285: C6H3FClBr, 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
6
H
3
BrClF
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-3362.15666711 Hartree
Dipole Moment
1.2635 Debye
Server
batch (332039)
CPU time
82.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.6364309
0.05458545925
b
0.5765891
0.01923294214
c
0.4263623
0.01422191548
Partial Charges
Atom
Symbol
Charge
1
C
-0.141806
2
C
-0.175494
3
C
0.349403
4
C
-0.179188
5
C
-0.093378
6
C
0.070721
7
Br
-0.077035
8
Cl
0.035752
9
H
0.187021
10
F
-0.326154
11
H
0.172324
12
H
0.177835
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
132.0061
142.0347
2
C*
118.8471
140.3863
3
C*
174.4899
85.2004
4
C*
121.1586
122.3621
5
C*
144.6957
98.9804
6
C*
140.0457
99.1063
7
Br
2123.3857
1100.2793
8
Cl
663.7908
445.4415
9
H*
7.1282
7.2558
10
F
236.3694
167.7365
11
H*
6.9857
4.1659
12
H*
7.5858
8.7802
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)