WebMO Job Summary
608875: p-aminobenzoic acid, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
7
H
7
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-476.11784629 Hartree
Dipole Moment
3.8495 Debye
Server
short (2750733)
CPU time
108.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.5723328
0.11916019582
b
0.7268268
0.02424433239
c
0.6039476
0.02014552347
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
N
161.3222
92.8046
2
C*
155.5960
147.9397
3
C*
113.4158
134.7246
4
C*
132.3806
173.0901
5
C*
123.7320
128.8156
6
C*
131.5205
172.9485
7
C*
112.6297
134.1160
8
H*
6.5583
5.9090
9
H*
8.0173
6.9950
10
C*
181.1123
96.5600
11
O
87.9685
225.9860
12
H*
7.8443
9.9027
13
O
-149.6125
581.9826
14
H*
8.2109
6.0909
15
H*
6.6804
5.9434
16
H*
4.9825
10.0148
17
H*
4.9859
10.0222
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)