WebMO Job Summary
608908: ortho-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
-310.878424217 Hartree
Dipole Moment
0.5730 Debye
Server
default (2750776)
CPU time
54.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.0808131
0.10276486342
b
2.0842436
0.06952288306
c
1.2630350
0.04213031270
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
22.2959
25.1020
2
C*
135.8244
173.6204
3
C*
135.8244
173.6204
4
C*
128.2580
146.7174
5
C*
125.7463
165.1395
6
C*
125.7463
165.1395
7
C*
128.2580
146.7174
8
H*
7.3274
6.6050
9
H*
7.2962
4.4746
10
H*
7.2962
4.4746
11
H*
7.3274
6.6050
12
C*
22.2959
25.1020
13
H*
1.9019
7.3659
14
H*
2.1354
7.0106
15
H*
2.1354
7.0106
16
H*
1.9019
7.3659
17
H*
2.1354
7.0106
18
H*
2.1354
7.0106
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9