WebMO Job Summary
300: C10H10Fe eclip, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=tight FREQ Geom=Connectivity
Stoichiometry
C
10
H
10
Fe
Symmetry
D5H
Basis
6-31G(d)
RB3LYP Energy
-1650.70321416 Hartree
ZPE
0.170395 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1650.524262 Hartree
Enthalpy
-1650.523318 Hartree
Free Energy
-1650.565272 Hartree
C
v
36.075 cal/mol-K
Entropy
88.299 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (2634)
CPU time
269 sec
Geometry Sequence Energies
Step
Energy
0
-1650.70321414
1
-1650.70321416
2
-1650.70321416
3
-1650.70321416
4
-1650.70321416
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.19534
0.07322866008
b
1.07368
0.03581410977
c
1.07368
0.03581410977
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1"
17.9966
0.0000
2
E1'
170.5157
0.4835
3
E1'
170.5193
0.4836
4
A1'
312.1571
0.0000
5
E1"
377.1956
0.0000
6
E1"
377.1965
0.0000
7
A2"
478.6511
23.2443
8
E1'
510.6491
19.5568
9
E1'
510.6497
19.5561
10
E2'
598.3527
0.0000
11
E2'
598.3536
0.0000
12
E2"
599.2791
0.0000
13
E2"
599.2796
0.0000
14
E1"
824.8074
0.0000
15
E1"
824.8075
0.0000
16
A2"
843.6070
56.1164
17
E2"
844.7086
0.0000
18
E2"
844.7098
0.0000
19
A1'
851.9878
0.0000
20
E2'
861.7520
0.0000
21
E2'
861.7532
0.0000
22
E1'
867.7829
2.2970
23
E1'
867.7833
2.2968
24
E2"
903.2317
0.0000
25
E2"
903.2320
0.0000
26
E2'
908.1160
0.0000
27
E2'
908.1161
0.0000
28
E1"
1028.1094
0.0000
29
E1"
1028.1100
0.0000
30
E1'
1036.1785
18.3998
31
E1'
1036.1790
18.4014
32
E2"
1079.1748
0.0000
33
E2"
1079.1748
0.0000
34
E2'
1087.4629
0.0000
35
E2'
1087.4629
0.0000
36
A1'
1139.9424
0.0000
37
A2"
1140.4888
22.3708
38
A1"
1296.6292
0.0000
39
A2'
1297.6812
0.0000
40
E2"
1396.6986
0.0000
41
E2"
1396.6993
0.0000
42
E2'
1415.3557
0.0000
43
E2'
1415.3564
0.0000
44
E1"
1469.6949
0.0000
45
E1"
1469.6958
0.0000
46
E1'
1470.0712
1.2967
47
E1'
1470.0719
1.2955
48
E2"
3240.2283
0.0000
49
E2"
3240.2284
0.0000
50
E2'
3241.5227
0.0000
51
E2'
3241.5228
0.0000
52
E1"
3254.9352
0.0000
53
E1"
3254.9354
0.0000
54
E1'
3255.6569
22.1347
55
E1'
3255.6571
22.1302
56
A2"
3266.2149
2.5449
57
A1'
3266.5026
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE