WebMO Job Summary
672924: C10H10Fe UW-Bootcamp ferrocene, NMR - Gaussian
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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
10
H
10
Fe
Symmetry
D5H
Basis
6-311+G(2d,p)
RB3LYP Energy
-1650.91227238 Hartree
Dipole Moment
0.0000 Debye
Server
batch (686261)
CPU time
1564.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.2076817
0.07364033487
b
1.0413490
0.03473566370
c
1.0413490
0.03473566370
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
72.4783
86.0810
2
C*
72.4339
85.9722
3
C*
72.4339
85.9722
4
C*
72.4783
86.0810
5
C*
72.5561
86.1292
6
H*
3.7751
5.5751
7
H*
3.7543
5.5430
8
H*
3.7597
5.5323
9
H*
3.7597
5.5323
10
H*
3.7543
5.5430
11
C*
72.4783
86.0810
12
C*
72.4339
85.9722
13
C*
72.4339
85.9722
14
C*
72.4783
86.0810
15
C*
72.5561
86.1292
16
H*
3.7751
5.5751
17
H*
3.7543
5.5430
18
H*
3.7597
5.5323
19
H*
3.7597
5.5323
20
H*
3.7543
5.5430
21
Fe
-5303.5758
9637.6055
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI