WebMO Job Summary
124564: trans-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
-842.47452832 Hartree
Dipole Moment
3.2735 Debye
Server
batch (127003)
CPU time
8179.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4880379
0.04963560157
b
0.1230082
0.00410311189
c
0.1144571
0.00381787790
Partial Charges
Atom
Symbol
Charge
1
C
0.078738
2
O
-0.357275
3
C
0.261980
4
C
0.435377
5
C
-0.724465
6
C
-0.303605
7
C
0.647905
8
C
-0.341805
9
H
0.147676
10
C
-0.134347
11
C
0.061517
12
C
-0.246558
13
C
0.896454
14
C
0.382152
15
C
-0.279242
16
C
-0.058338
17
C
-0.496467
18
C
-0.724089
19
H
0.135569
20
H
0.125920
21
H
0.128299
22
H
0.128287
23
H
0.157353
24
O
-0.434800
25
H
0.117231
26
H
0.169353
27
H
0.130064
28
H
0.138707
29
O
-0.353396
30
H
0.153228
31
H
0.158575
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
105.2698
47.8973
2
O
197.1302
143.9812
3
C*
166.8180
121.0421
4
C*
168.8866
125.5255
5
C*
126.5743
170.6750
6
C*
136.9523
194.2090
7
C*
148.7371
206.7221
8
C*
131.0111
157.0559
9
H*
7.5953
6.8342
10
C*
168.4634
195.8914
11
C*
135.6598
157.4798
12
C*
207.4432
181.0740
13
C*
160.8775
204.3969
14
C*
150.4356
226.6062
15
C*
149.3909
215.2629
16
C*
154.2451
215.9482
17
C*
147.1196
212.0209
18
C*
148.1621
208.4890
19
H*
8.8815
8.8856
20
H*
8.3607
7.0004
21
H*
8.2585
6.3278
22
H*
8.3247
6.4862
23
H*
9.0791
8.0380
24
O
-327.0085
1099.3454
25
H*
8.5669
12.8697
26
H*
8.8909
9.3814
27
H*
8.4199
8.4578
28
H*
7.5407
5.6363
29
O
189.0908
146.4801
30
H*
6.0169
7.9685
31
H*
6.5353
6.4850
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA