WebMO Job Summary
124603: 1. trans-cinnamic acid, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
9
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-498.384309048 Hartree
Dipole Moment
2.6499 Debye
Server
batch (127042)
CPU time
1453.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.7030284
0.12351973177
b
0.4734632
0.01579303239
c
0.4197895
0.01400267047
Partial Charges
Atom
Symbol
Charge
1
C
-0.214692
2
C
-0.035089
3
C
-0.394782
4
C
-0.389514
5
C
1.215325
6
C
-0.126742
7
H
0.094078
8
C
-0.212015
9
C
-0.499103
10
C
0.605572
11
O
-0.411521
12
H
0.297450
13
O
-0.509828
14
H
0.093920
15
H
0.131175
16
H
0.086117
17
H
0.089285
18
H
0.090414
19
H
0.089949
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
134.3449
184.6075
2
C*
136.3539
188.3946
3
C*
133.7684
185.4938
4
C*
129.9582
182.5373
5
C*
141.6038
198.0598
6
C*
139.2249
168.9853
7
H*
7.7176
7.0006
8
C*
155.9532
167.1898
9
C*
118.1448
122.1412
10
C*
172.9079
88.4813
11
O
114.5179
200.4584
12
H*
5.5920
9.5694
13
O
-55.9581
510.9322
14
H*
6.8036
7.8000
15
H*
8.1556
8.2534
16
H*
8.2202
8.3005
17
H*
7.6058
5.6489
18
H*
7.6691
5.2582
19
H*
7.6612
5.3612
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974