WebMO Job Summary
262043: C9H10O3 brominated 4′-methoxyphenylacetic acid C1 3, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
9
H
9
BrO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3148.37513883 Hartree
Dipole Moment
2.5103 Debye
Server
class (262988)
CPU time
2038 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.9353382
0.03119952404
b
0.3001183
0.01001086892
c
0.2386235
0.00795962319
Partial Charges
Atom
Symbol
Charge
1
C
-0.379110
2
C
0.611205
3
C
-0.541198
4
C
-0.079482
5
C
-0.114763
6
C
0.361634
7
C
-0.126591
8
H
0.108799
9
Br
-0.021111
10
O
-0.415249
11
C
-0.140572
12
H
0.143101
13
H
0.138929
14
H
0.135575
15
H
0.091338
16
H
0.087458
17
C
0.390301
18
O
-0.390737
19
H
0.293855
20
O
-0.449399
21
H
0.138889
22
H
0.157129
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
40.8673
41.9825
2
C*
131.7392
169.2951
3
C*
136.3900
174.8065
4
C*
113.9288
154.6262
5
C*
163.0920
137.3979
6
C*
134.3919
94.3086
7
C*
139.7208
131.3815
8
H*
7.4341
11.8660
9
Br
2063.6138
1212.7319
10
O
215.1144
88.0167
11
C*
56.3312
75.1465
12
H*
4.1268
8.5372
13
H*
3.7191
8.7886
14
H*
3.7074
8.8417
15
H*
6.9130
7.8948
16
H*
7.4592
7.5138
17
C*
178.3016
94.4330
18
O
117.8294
215.1729
19
H*
5.6208
11.4231
20
O
-94.6895
551.8179
21
H*
3.5160
4.8489
22
H*
3.6834
6.2833
*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
"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL