WebMO Job Summary
528292: C10H10Fe ferrocene D5d, Optimize + Vib Freq - Gaussian
Raw Output
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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
D5D
Basis
6-311+G(2d,p)
RB3LYP Energy
-1650.91150101 Hartree
ZPE
0.168519 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1650.735087 Hartree
Enthalpy
-1650.734143 Hartree
Free Energy
-1650.773338 Hartree
C
v
34.825 cal/mol-K
Entropy
82.493 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (541345)
CPU time
6970.2 sec
Geometry Sequence Energies
Step
Energy
0
-1650.91018082
1
-1650.91096909
2
-1650.91145444
3
-1650.91150101
4
-1650.91150101
5
-1650.91150101
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.21031
0.07372800553
b
1.03748
0.03460660775
c
1.03748
0.03460660775
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1U
-36.4895
0.0000
2
E1U
158.9474
0.5565
3
E1U
158.9582
0.5553
4
A1G
288.4503
0.0000
5
E1G
366.3410
0.0000
6
E1G
366.3446
0.0000
7
A2U
447.8078
10.1269
8
E1U
451.5059
25.9788
9
E1U
451.5065
25.9796
10
E2U
595.6985
0.0000
11
E2U
595.6998
0.0000
12
E2G
614.3478
0.0000
13
E2G
614.3512
0.0000
14
E1G
815.7207
0.0000
15
E1G
815.7221
0.0000
16
A2U
823.3352
92.7946
17
A1G
832.4785
0.0000
18
E2U
845.8025
0.0000
19
E2U
845.8047
0.0000
20
E1U
847.1462
6.0437
21
E1U
847.1464
6.0426
22
E2G
861.5407
0.0000
23
E2G
861.5412
0.0000
24
E2G
897.9932
0.0000
25
E2G
897.9934
0.0000
26
E2U
900.8006
0.0000
27
E2U
900.8011
0.0000
28
E1G
1017.4852
0.0000
29
E1G
1017.4861
0.0000
30
E1U
1023.1296
18.8238
31
E1U
1023.1301
18.8239
32
E2U
1072.3306
0.0000
33
E2U
1072.3307
0.0000
34
E2G
1073.3244
0.0000
35
E2G
1073.3244
0.0000
36
A2U
1131.7944
25.2561
37
A1G
1132.9183
0.0000
38
A2G
1288.9803
0.0000
39
A1U
1289.4348
0.0000
40
E2G
1378.0166
0.0000
41
E2G
1378.0192
0.0000
42
E2U
1389.4027
0.0000
43
E2U
1389.4037
0.0000
44
E1U
1454.1249
0.9686
45
E1U
1454.1262
0.9686
46
E1G
1455.8683
0.0000
47
E1G
1455.8699
0.0000
48
E2U
3218.9738
0.0000
49
E2U
3218.9740
0.0000
50
E2G
3219.0945
0.0000
51
E2G
3219.0946
0.0000
52
E1G
3232.6496
0.0000
53
E1G
3232.6497
0.0000
54
E1U
3233.3590
18.1367
55
E1U
3233.3591
18.1359
56
A2U
3244.3737
1.8682
57
A1G
3244.5215
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973.