WebMO Job Summary
672940: C14H14O2Fe UW-Bootcamp diacetylferrocene, Optimize + Vib Freq - Gaussian
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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
14
H
14
FeO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1956.30582331 Hartree
ZPE
0.242600 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1956.047088 Hartree
Enthalpy
-1956.046144 Hartree
Free Energy
-1956.108081 Hartree
C
v
61.875 cal/mol-K
Entropy
130.356 cal/mol-K
Dipole Moment
3.0581 Debye
Server
batch (686277)
CPU time
322829.1 sec
Geometry Sequence Energies
Step
Energy
0
-1956.03964091
1
-1956.18304331
2
-1956.28537574
3
-1956.29374486
4
-1956.30445624
5
-1956.30535267
6
-1956.30553255
7
-1956.30559963
8
-1956.30561787
9
-1956.30564003
10
-1956.30568374
11
-1956.30574611
12
-1956.30577978
13
-1956.30580029
14
-1956.30581046
15
-1956.30581361
16
-1956.30581569
17
-1956.30581753
18
-1956.30581892
19
-1956.30581945
20
-1956.30582010
21
-1956.30582059
22
-1956.30582078
23
-1956.30582089
24
-1956.30582108
25
-1956.30582129
26
-1956.30582143
27
-1956.30582151
28
-1956.30582166
29
-1956.30582198
30
-1956.30582228
31
-1956.30582268
32
-1956.30582302
33
-1956.30582320
34
-1956.30582331
35
-1956.30582331
36
-1956.30582331
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.88525
0.02952876153
b
0.34393
0.01147226993
c
0.33339
0.01112069337
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
17.6388
1.5229
2
A
56.4380
0.0353
3
A
58.1369
7.2902
4
A
64.5942
4.5656
5
A
86.6897
0.0001
6
A
121.5222
0.0211
7
A
121.8228
0.0321
8
A
167.5858
0.5746
9
A
192.0819
10.2310
10
A
194.7720
0.9816
11
A
213.2619
1.9383
12
A
289.0105
0.0006
13
A
327.0702
1.6448
14
A
336.5464
0.1167
15
A
376.4156
0.4407
16
A
381.5849
0.3300
17
A
450.2643
10.2736
18
A
453.9128
20.7440
19
A
456.7248
22.7166
20
A
516.7787
33.8128
21
A
522.8531
10.5983
22
A
550.9362
0.5784
23
A
552.1199
0.3226
24
A
605.8515
0.9598
25
A
607.0428
0.0255
26
A
624.6135
24.3164
27
A
626.2789
6.4049
28
A
675.5219
0.2352
29
A
677.3623
4.4899
30
A
828.2564
4.0238
31
A
841.3811
0.2444
32
A
849.0886
60.3974
33
A
857.3586
0.0754
34
A
862.3146
0.2460
35
A
863.6727
4.3258
36
A
892.7028
2.7553
37
A
894.4107
3.6811
38
A
907.1991
33.9956
39
A
908.2647
9.3551
40
A
922.6454
0.0255
41
A
927.4475
0.9448
42
A
963.3765
19.7997
43
A
964.3148
10.4552
44
A
1037.7892
2.8225
45
A
1039.4620
7.9425
46
A
1042.0858
10.1139
47
A
1042.2641
1.5810
48
A
1053.8214
8.8987
49
A
1054.3676
9.3149
50
A
1073.8574
8.1242
51
A
1076.1409
0.9490
52
A
1135.3129
20.0049
53
A
1136.1223
28.9910
54
A
1242.5177
0.6606
55
A
1242.9971
0.9036
56
A
1294.1924
193.8086
57
A
1298.7252
41.9278
58
A
1362.8397
0.6156
59
A
1365.7874
32.7818
60
A
1385.1347
51.3645
61
A
1386.2733
16.2319
62
A
1400.0522
68.0778
63
A
1406.8316
18.3732
64
A
1440.1195
5.7059
65
A
1440.6406
3.6131
66
A
1468.6771
5.1079
67
A
1468.7539
19.4512
68
A
1477.3994
38.4255
69
A
1477.7962
1.0575
70
A
1483.8119
90.2899
71
A
1485.0152
21.4595
72
A
1729.2008
391.5364
73
A
1731.2734
108.0118
74
A
3031.1292
4.8040
75
A
3031.1428
1.8707
76
A
3086.4034
7.3175
77
A
3086.4495
7.2684
78
A
3137.6916
20.9504
79
A
3137.7395
1.9964
80
A
3222.1323
1.6351
81
A
3222.2465
0.1375
82
A
3232.4730
3.0685
83
A
3232.5785
0.1427
84
A
3239.7983
0.7624
85
A
3239.9150
1.2063
86
A
3251.0196
2.7310
87
A
3251.3132
0.0303
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN