WebMO Job Summary
200419: Styrene, NMR - Gaussian
Raw Output
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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
8
H
8
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-309.739303893 Hartree
Dipole Moment
0.2130 Debye
Server
batch (202808)
CPU time
685.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.2159931
0.17398680190
b
1.5439490
0.05150059512
c
1.1913160
0.03973802436
Partial Charges
Atom
Symbol
Charge
1
C
-0.184642
2
C
-0.075862
3
C
-0.176215
4
C
-0.545674
5
C
0.978620
6
C
-0.168702
7
H
0.083642
8
C
-0.190448
9
C
-0.315184
10
H
0.097900
11
H
0.087781
12
H
0.079421
13
H
0.077429
14
H
0.083729
15
H
0.084139
16
H
0.084067
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
133.4485
182.5789
2
C*
132.8088
182.7254
3
C*
133.1128
183.4497
4
C*
126.9827
183.1283
5
C*
142.9328
197.4622
6
C*
135.3727
163.2357
7
H*
7.3471
6.5004
8
C*
145.5239
147.0685
9
C*
115.0813
150.9949
10
H*
5.3140
4.5961
11
H*
6.1468
5.2673
12
H*
6.9564
6.8014
13
H*
8.0788
7.6430
14
H*
7.5545
5.3576
15
H*
7.4789
4.9770
16
H*
7.5617
5.1855
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE.