WebMO Job Summary
286359: C9H9O3Br R,R unobserved, 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
9
H
9
BrO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3145.7566246 Hartree
Dipole Moment
0.4326 Debye
Server
batch (294129)
CPU time
406.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.9265536
0.03090650132
b
0.4074992
0.01359271019
c
0.3250072
0.01084107326
Partial Charges
Atom
Symbol
Charge
1
C
-0.252723
2
C
0.092641
3
C
0.571803
4
O
-0.543710
5
H
0.417036
6
O
-0.476802
7
H
0.178728
8
O
-0.607932
9
H
0.406755
10
C
0.203577
11
C
-0.165144
12
C
-0.131402
13
C
-0.123944
14
C
-0.128060
15
C
-0.172015
16
H
0.130912
17
H
0.135333
18
H
0.134834
19
H
0.136167
20
H
0.145666
21
H
0.189649
22
Br
-0.141370
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
67.1243
28.8055
2
C*
75.1087
29.4393
3
C*
167.0719
100.8532
4
O
131.4981
157.5860
5
H*
6.0570
11.8176
6
O
-28.7155
512.7073
7
H*
4.2003
3.1292
8
O
267.3785
44.5976
9
H*
1.7742
14.7581
10
C*
132.8288
169.4599
11
C*
122.3557
169.0063
12
C*
122.3259
166.6364
13
C*
122.0286
168.0171
14
C*
120.7027
163.2222
15
C*
123.8507
148.2767
16
H*
7.0260
8.1321
17
H*
7.1302
4.6868
18
H*
7.2097
3.9374
19
H*
7.3274
5.2539
20
H*
7.6118
11.1817
21
H*
4.3096
7.8511
22
Br
2188.2222
1168.7006
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.