WebMO Job Summary
608906: meta-xylene, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
8
H
10
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-310.878940167 Hartree
Dipole Moment
0.3120 Debye
Server
default (2750774)
CPU time
79.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.4490288
0.11504721710
b
1.7130644
0.05714167766
c
1.1613733
0.03873924340
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.2537
34.9367
2
C*
138.4391
179.9944
3
C*
124.2200
154.8655
4
C*
128.3521
166.8231
5
C*
125.1478
145.1906
6
C*
138.4924
179.2576
7
C*
127.2483
135.7672
8
H*
7.2054
8.5511
9
C*
23.1725
34.9644
10
H*
1.6986
6.8573
11
H*
2.3259
7.4695
12
H*
2.3259
7.4695
13
H*
7.1031
6.0598
14
H*
7.3614
4.6361
15
H*
7.2271
6.5015
16
H*
1.7181
6.5001
17
H*
2.3632
7.6902
18
H*
2.3632
7.6902
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS.