WebMO Job Summary
124702: 11. Methyl benzoate, 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
8
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-460.076329369 Hartree
Dipole Moment
1.9064 Debye
Server
batch (127141)
CPU time
1251 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.5707547
0.11910755607
b
0.8479989
0.02828619858
c
0.6882191
0.02295651814
Partial Charges
Atom
Symbol
Charge
1
C
-0.237065
2
O
-0.302328
3
C
0.291436
4
C
0.509301
5
C
-0.158667
6
C
-0.264414
7
C
-0.098428
8
C
-0.250163
9
C
-0.214225
10
H
0.153914
11
H
0.127594
12
H
0.128877
13
H
0.129033
14
H
0.161684
15
O
-0.472997
16
H
0.158055
17
H
0.169196
18
H
0.169196
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
53.6378
68.4503
2
O
147.2871
156.8846
3
C*
181.7720
98.1956
4
C*
150.8414
187.4599
5
C*
151.9452
224.6791
6
C*
149.4514
212.9072
7
C*
153.5722
222.6972
8
C*
148.3027
212.5117
9
C*
149.6250
218.3781
10
H*
9.0602
9.7014
11
H*
8.3678
6.6816
12
H*
8.3788
6.4724
13
H*
8.1995
6.3065
14
H*
9.5034
9.2272
15
O
-123.9495
693.1383
16
H*
3.6970
7.3806
17
H*
3.9123
8.2621
18
H*
3.9123
8.2621
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV