WebMO Job Summary
608907: para-xylene, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
8
H
10
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-310.878586496 Hartree
Dipole Moment
0.0874 Debye
Server
default (2750775)
CPU time
51.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.1279462
0.17104987344
b
1.4018777
0.04676160666
c
1.1164421
0.03724049989
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.0963
34.9258
2
C*
135.1757
178.0239
3
C*
127.3350
156.5820
4
C*
127.3350
156.5820
5
C*
135.1757
178.0239
6
C*
128.2703
145.8460
7
C*
128.2703
145.8460
8
H*
7.1897
6.3622
9
H*
7.1897
6.3622
10
C*
23.0963
34.9258
11
H*
1.6959
6.6737
12
H*
2.3265
7.6786
13
H*
2.3265
7.6786
14
H*
7.3976
6.8670
15
H*
7.3976
6.8670
16
H*
1.6959
6.6737
17
H*
2.3265
7.6786
18
H*
2.3265
7.6786
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK