WebMO Job Summary
2890: C10H8, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR=Mixed Geom=Connectivity
Stoichiometry
C
10
H
8
Symmetry
D2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-385.999657123 Hartree
Dipole Moment
0.0000 Debye
Server
pauling.cs.moravian.edu (10637)
CPU time
40945.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.1367264
0.10462993035
b
1.2376833
0.04128467101
c
0.8874967
0.02960370337
Partial Charges
Atom
Symbol
Charge
1
C
-0.148931
2
C
-0.167934
3
C
-0.167934
4
C
-0.148931
5
C
0.295286
6
C
-0.148931
7
C
-0.167934
8
C
-0.167934
9
C
-0.148931
10
C
0.295286
11
H
0.085523
12
H
0.083699
13
H
0.083699
14
H
0.085523
15
H
0.085523
16
H
0.083699
17
H
0.083699
18
H
0.085523
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
133.2460
161.3558
2
C*
130.5420
179.0837
3
C*
130.5420
179.0837
4
C*
133.2460
161.3558
5
C*
139.9009
217.7537
6
C*
133.2460
161.3558
7
C*
130.5420
179.0837
8
C*
130.5420
179.0837
9
C*
133.2460
161.3558
10
C*
139.9009
217.7537
11
H*
8.1600
7.5347
12
H*
7.7729
5.7541
13
H*
7.7729
5.7541
14
H*
8.1600
7.5347
15
H*
8.1600
7.5347
16
H*
7.7729
5.7541
17
H*
7.7729
5.7541
18
H*
8.1600
7.5347
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG