WebMO Job Summary
124604: 1. Ethyl-4-aminobenzoate, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
9
H
11
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-554.980919292 Hartree
Dipole Moment
3.5113 Debye
Server
batch (127043)
CPU time
2271.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.6033916
0.08683979635
b
0.4409327
0.01470793171
c
0.3789472
0.01264031799
Partial Charges
Atom
Symbol
Charge
1
C
0.149635
2
O
-0.483204
3
C
0.183343
4
C
1.185939
5
C
-0.581093
6
C
-0.056509
7
C
0.280585
8
C
-0.093277
9
C
-0.569974
10
H
0.111618
11
H
0.072402
12
N
-0.484691
13
H
0.223748
14
H
0.224079
15
H
0.074306
16
H
0.119989
17
O
-0.481324
18
C
-0.510053
19
H
0.127075
20
H
0.124103
21
H
0.123619
22
H
0.129667
23
H
0.130018
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
64.8059
58.1558
2
O
120.0126
156.7491
3
C*
172.2707
80.2414
4
C*
126.4255
149.1971
5
C*
139.1039
195.2899
6
C*
117.1078
137.9970
7
C*
157.2728
179.8509
8
C*
115.9387
136.7990
9
C*
136.8575
188.7351
10
H*
8.1462
8.8462
11
H*
6.7079
6.4865
12
N
181.5451
89.6819
13
H*
3.3517
10.1881
14
H*
3.3961
10.3126
15
H*
6.7865
6.2551
16
H*
8.4290
7.6170
17
O
-58.1785
573.4769
18
C*
15.3678
22.8817
19
H*
1.1564
9.4835
20
H*
1.4370
7.6168
21
H*
1.4309
7.6300
22
H*
4.2017
5.7300
23
H*
4.2122
5.7199
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown