WebMO Job Summary
124563: cis-3-(1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-one, 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
16
H
12
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-842.466497332 Hartree
Dipole Moment
2.5012 Debye
Server
batch (127002)
CPU time
8882.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.2149321
0.04052577267
b
0.1409561
0.00470178940
c
0.1354421
0.00451786215
Partial Charges
Atom
Symbol
Charge
1
C
0.096867
2
O
-0.359015
3
C
0.160550
4
C
0.342197
5
C
-0.481195
6
C
-0.559750
7
C
0.831266
8
C
-0.269039
9
H
0.138588
10
C
-0.307295
11
C
-0.064089
12
C
0.025128
13
C
0.837250
14
C
0.421237
15
C
-0.306596
16
C
-0.071012
17
C
-0.499931
18
C
-0.777203
19
H
0.143253
20
H
0.127278
21
H
0.128399
22
H
0.128585
23
H
0.157388
24
O
-0.392821
25
H
0.132842
26
H
0.127067
27
H
0.196524
28
H
0.137808
29
O
-0.350960
30
H
0.156762
31
H
0.149914
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
104.1316
45.9849
2
O
201.8880
139.2931
3
C*
165.7333
118.8494
4
C*
168.7038
127.3017
5
C*
125.7200
172.2880
6
C*
147.8979
204.3306
7
C*
149.5740
200.2541
8
C*
128.8161
154.8682
9
H*
7.4122
6.9748
10
C*
167.8913
176.6182
11
C*
143.7550
142.4915
12
C*
212.9015
184.9628
13
C*
161.2022
204.1692
14
C*
149.9711
225.3447
15
C*
149.0299
214.7146
16
C*
153.9019
218.3358
17
C*
147.6728
213.0219
18
C*
149.1438
208.4543
19
H*
8.7277
9.4280
20
H*
8.2539
6.8592
21
H*
8.4927
6.6613
22
H*
8.4235
6.7242
23
H*
9.1831
8.3685
24
O
-391.5770
1104.3607
25
H*
7.4217
9.4122
26
H*
7.7333
9.2844
27
H*
10.1366
8.9761
28
H*
7.6717
5.8575
29
O
190.0638
137.9810
30
H*
6.0766
6.1100
31
H*
5.8315
7.9320
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL