WebMO Job Summary
672947: C14H14O2Fe UW-Bootcamp diacetylferrocene, 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
14
H
14
FeO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1956.30582331 Hartree
Dipole Moment
3.0581 Debye
Server
batch (686284)
CPU time
16006.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.8852467
0.02952865145
b
0.3439336
0.01147239001
c
0.3333900
0.01112069337
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
29.0593
51.2224
2
C*
206.5520
180.5498
3
C*
84.4288
70.5013
4
C*
74.3134
83.2031
5
C*
78.6612
86.8549
6
C*
77.2731
91.8009
7
C*
76.0196
91.9155
8
H*
4.6260
4.5317
9
H*
4.2003
4.6601
10
H*
3.7290
3.9869
11
H*
4.2999
4.0084
12
O
-303.4283
957.1940
13
H*
2.0795
6.9443
14
H*
2.7780
3.0160
15
H*
2.3150
6.0906
16
C*
84.4202
70.4747
17
C*
74.3051
83.1978
18
C*
78.6666
86.8597
19
C*
77.2668
91.8005
20
C*
76.0294
91.9118
21
H*
4.6284
4.5347
22
H*
4.1975
4.6577
23
H*
3.7318
3.9897
24
H*
4.2992
4.0044
25
C*
206.5541
180.5476
26
O
-303.3989
957.1665
27
C*
29.0596
51.2150
28
H*
2.7782
3.0218
29
H*
2.3136
6.0953
30
H*
2.0796
6.9418
31
Fe
-6000.3177
9713.4903
*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
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