WebMO Job Summary
672890: C5H11Cl UW-Bootcamp tert-amyl chloride, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
5
H
11
Cl
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-657.463556299 Hartree
Dipole Moment
2.4222 Debye
Server
batch (686227)
CPU time
709.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.9983270
0.10001342329
b
2.3579618
0.07865313943
c
1.8942007
0.06318373426
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
87.3013
78.1709
2
Cl
669.5310
573.2178
3
C*
36.7882
52.1346
4
H*
1.2522
9.1809
5
H*
1.7114
7.5628
6
H*
1.8023
7.7694
7
C*
30.7374
43.2236
8
H*
0.9233
9.9411
9
H*
1.5996
7.3709
10
H*
1.8956
6.5405
11
C*
43.1719
36.6371
12
C*
10.9380
18.6660
13
H*
0.9719
10.8161
14
H*
0.9831
8.0563
15
H*
1.4644
6.4606
16
H*
1.9296
6.0223
17
H*
1.5706
7.1193
*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
KINETICS FACT --------- = ------- MECHANISM FICTION