WebMO Job Summary
313347: C15H15O2N imine, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
15
H
15
NO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-785.810284584 Hartree
Dipole Moment
3.8137 Debye
Server
batch (321112)
CPU time
390.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4443249
0.04817749284
b
0.1471673
0.00490897273
c
0.1356932
0.00452623795
Partial Charges
Atom
Symbol
Charge
1
C
-0.213904
2
O
-0.554438
3
C
0.353458
4
C
0.227131
5
C
0.089214
6
C
-0.176549
7
C
-0.142128
8
C
-0.198317
9
H
0.135549
10
H
0.130750
11
H
0.156992
12
C
0.048670
13
N
-0.484366
14
C
0.274299
15
C
-0.155364
16
C
-0.195331
17
C
0.181906
18
C
-0.187999
19
C
-0.149792
20
H
0.132361
21
H
0.120058
22
C
-0.529966
23
H
0.156073
24
H
0.153917
25
H
0.163561
26
H
0.119957
27
H
0.131155
28
H
0.147585
29
O
-0.656000
30
H
0.429238
31
H
0.172660
32
H
0.159872
33
H
0.159749
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.7917
68.3026
2
O
263.4426
77.5860
3
C*
138.2142
107.9438
4
C*
141.1704
119.3407
5
C*
117.8703
143.8470
6
C*
114.8669
162.3900
7
C*
112.5472
149.7105
8
C*
104.9679
142.8140
9
H*
6.3709
6.7929
10
H*
6.6814
4.4335
11
H*
7.9275
6.9549
12
C*
146.0864
133.4263
13
N
-64.9714
446.4759
14
C*
143.5052
153.3271
15
C*
110.8062
141.3489
16
C*
123.2184
145.0483
17
C*
128.3905
175.3970
18
C*
122.6781
149.4306
19
C*
120.4960
146.7541
20
H*
7.0736
6.2000
21
H*
7.1140
6.6172
22
C*
21.9526
34.1876
23
H*
2.1535
7.4331
24
H*
1.9627
7.0805
25
H*
2.4538
8.3306
26
H*
6.9930
6.8711
27
H*
6.8440
6.9070
28
H*
8.7234
9.9791
29
O
242.8185
115.3279
30
H*
5.3146
14.3524
31
H*
3.9357
8.4490
32
H*
3.6325
8.6516
33
H*
3.6328
8.6202
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS)