WebMO Job Summary
528293: C10H10Fe ferrocene D5h, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
10
Fe
Symmetry
D5H
Basis
6-311+G(2d,p)
RB3LYP Energy
-1650.9122742 Hartree
ZPE
0.168672 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1650.734853 Hartree
Enthalpy
-1650.733909 Hartree
Free Energy
-1650.775833 Hartree
C
v
36.742 cal/mol-K
Entropy
88.237 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (541346)
CPU time
6871.7 sec
Geometry Sequence Energies
Step
Energy
0
-1650.91099312
1
-1650.91174964
2
-1650.91224975
3
-1650.91227420
4
-1650.91227420
5
-1650.91227420
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.20928
0.07369364842
b
1.04030
0.03470067282
c
1.04030
0.03470067282
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1"
29.8515
0.0000
2
E1'
160.4917
0.6780
3
E1'
160.4962
0.6782
4
A1'
287.4422
0.0000
5
E1"
357.5397
0.0000
6
E1"
357.5414
0.0000
7
A2"
451.7694
10.4721
8
E1'
472.3154
23.8279
9
E1'
472.3158
23.8274
10
E2"
603.2053
0.0000
11
E2"
603.2068
0.0000
12
E2'
607.2196
0.0000
13
E2'
607.2211
0.0000
14
E1"
815.6850
0.0000
15
E1"
815.6855
0.0000
16
A2"
825.4559
92.7306
17
A1'
832.8501
0.0000
18
E2"
845.8728
0.0000
19
E2"
845.8736
0.0000
20
E1'
848.6761
5.4691
21
E1'
848.6766
5.4686
22
E2'
861.1443
0.0000
23
E2'
861.1458
0.0000
24
E2"
896.3037
0.0000
25
E2"
896.3037
0.0000
26
E2'
904.1515
0.0000
27
E2'
904.1516
0.0000
28
E1"
1015.8537
0.0000
29
E1"
1015.8539
0.0000
30
E1'
1022.7577
19.6160
31
E1'
1022.7580
19.6164
32
E2"
1067.5128
0.0000
33
E2"
1067.5128
0.0000
34
E2'
1076.2787
0.0000
35
E2'
1076.2788
0.0000
36
A2"
1131.2148
25.0089
37
A1'
1131.3525
0.0000
38
A1"
1288.6460
0.0000
39
A2'
1289.1020
0.0000
40
E2"
1373.6744
0.0000
41
E2"
1373.6760
0.0000
42
E2'
1390.9375
0.0000
43
E2'
1390.9385
0.0000
44
?A
1453.8296
0.0000
45
?A
1453.8302
0.0000
46
?A
1453.9828
1.0597
47
?A
1453.9833
1.0592
48
E2"
3220.4333
0.0000
49
E2"
3220.4334
0.0000
50
E2'
3221.4839
0.0000
51
E2'
3221.4840
0.0000
52
E1"
3234.5670
0.0000
53
E1"
3234.5670
0.0000
54
E1'
3235.1982
17.8123
55
E1'
3235.1982
17.8089
56
A2"
3246.1936
2.0793
57
A1'
3246.4103
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"?