WebMO Job Summary
672939: C19H15OCl UW-Bootcamp (4-chlorophenyl)-diphenylmethanol, 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
19
H
15
ClO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1268.72726581 Hartree
Dipole Moment
2.4515 Debye
Server
batch (686276)
CPU time
16832 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.3633135
0.01211883389
b
0.2082663
0.00694701599
c
0.1554078
0.00518384622
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
89.4894
22.7460
2
C*
156.2987
193.4597
3
C*
133.5120
192.4727
4
C*
133.2246
183.9181
5
C*
131.7325
183.3584
6
C*
131.7276
180.9869
7
C*
132.6194
176.5222
8
H*
7.0730
11.6211
9
H*
7.4495
6.0383
10
H*
7.4703
4.1186
11
H*
7.5752
5.5260
12
H*
8.1801
11.4700
13
C*
151.5949
189.4551
14
C*
131.2500
182.0613
15
C*
133.5165
154.5642
16
C*
147.4018
116.1360
17
C*
132.3366
153.1921
18
C*
136.6331
182.0249
19
H*
7.2685
11.6179
20
H*
7.4286
8.2581
21
Cl
684.7726
506.2252
22
H*
7.6852
7.5900
23
H*
8.1733
11.0336
24
C*
156.6472
198.4959
25
C*
133.6062
183.1973
26
C*
132.1531
181.2040
27
C*
133.3074
185.3887
28
C*
133.6820
183.9723
29
C*
137.2701
188.1287
30
H*
7.8641
11.5260
31
H*
7.6816
5.6681
32
H*
7.5810
4.1802
33
H*
7.4504
6.4609
34
H*
7.1481
13.3581
35
O
211.8111
73.6076
36
H*
1.4554
11.7240
*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
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