WebMO Job Summary
324280: succinyl dibromide, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
4
H
4
Br
2
O
2
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-5448.67851348 Hartree
Dipole Moment
0.0000 Debye
Server
batch (332034)
CPU time
44.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.9803460
0.13277005121
b
0.2223086
0.00741541670
c
0.2111107
0.00704189496
Partial Charges
Atom
Symbol
Charge
1
C
-0.336148
2
C
-0.336148
3
C
0.386998
4
O
-0.404652
5
Br
-0.065558
6
H
0.209680
7
H
0.209680
8
C
0.386998
9
O
-0.404652
10
Br
-0.065558
11
H
0.209680
12
H
0.209680
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
51.1262
61.9619
2
C*
51.1262
61.9619
3
C*
207.2218
103.1446
4
O
-378.3717
896.7244
5
Br
1702.1230
1568.4990
6
H*
3.1082
4.6374
7
H*
3.1082
4.6374
8
C*
207.2218
103.1446
9
O
-378.3717
896.7244
10
Br
1702.1230
1568.4990
11
H*
3.1082
4.6374
12
H*
3.1082
4.6374
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11