WebMO Job Summary
124264: 21. 4-bromobenzaldehyde, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
7
H
5
BrO
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-2919.09587414 Hartree
Dipole Moment
2.1052 Debye
Server
batch (126703)
CPU time
1100.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.0735466
0.16923529811
b
0.4648701
0.01550639743
c
0.4258510
0.01420486035
Partial Charges
Atom
Symbol
Charge
1
C
-0.439466
2
C
0.736613
3
C
-0.484464
4
C
-0.687372
5
C
0.605314
6
C
-0.021258
7
H
0.167604
8
C
-0.020807
9
O
-0.367948
10
H
0.119612
11
H
0.142690
12
H
0.158640
13
Br
-0.069207
14
H
0.160048
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
153.0233
183.2657
2
C*
166.3681
159.8089
3
C*
151.7306
182.6464
4
C*
154.3352
211.8336
5
C*
155.8927
208.9426
6
C*
147.1402
223.0371
7
H*
8.9500
6.8262
8
C*
211.6682
163.4061
9
O
-427.7948
1227.6963
10
H*
10.8461
3.1338
11
H*
8.3177
5.2354
12
H*
8.3692
10.6608
13
Br
1943.2716
1328.4537
14
H*
8.1574
10.5135
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
"TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE