WebMO Job Summary
567419: 6. 4-Aminophenyl acetate (C8H9O2N), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry
C
8
H
9
NO
2
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-515.463400235 Hartree
Dipole Moment
2.6178 Debye
Server
chem344 (2214048)
CPU time
4356.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.5950210
0.11991699271
b
0.5742393
0.01915456125
c
0.5203020
0.01735540659
Partial Charges
Atom
Symbol
Charge
1
C
-0.340014
2
C
0.297020
3
O
-0.252966
4
C
0.181037
5
C
-0.127301
6
C
-0.155674
7
C
0.223397
8
C
-0.152118
9
C
-0.128350
10
H
0.124328
11
H
0.095452
12
N
-0.420793
13
H
0.182732
14
H
0.183360
15
H
0.096167
16
H
0.114072
17
O
-0.309591
18
H
0.129882
19
H
0.128039
20
H
0.131322
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.5437
47.0363
2
C*
185.2674
102.2065
3
O
79.9460
180.0978
4
C*
161.8999
127.6190
5
C*
140.5053
177.9755
6
C*
130.8522
162.5180
7
C*
165.6512
196.5503
8
C*
131.6949
161.6847
9
C*
144.1631
194.0275
10
H*
7.8659
8.6575
11
H*
7.2797
6.8296
12
N
192.1922
98.3586
13
H*
3.2617
11.3692
14
H*
3.2418
11.3589
15
H*
7.1798
6.6892
16
H*
7.4419
6.7894
17
O
-159.5298
683.9428
18
H*
2.2300
6.5726
19
H*
2.2271
5.9920
20
H*
1.9040
7.9002
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
ABALONE: AN EXPRESSION OF DISBELIEF.