WebMO Job Summary

672914: C12H12OFe UW-Bootcamp acetylferrocene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C12H12FeO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1803.60955226 Hartree
ZPE 0.205695 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1803.391448 Hartree
Enthalpy -1803.390503 Hartree
Free Energy -1803.443321 Hartree
Cv 49.265 cal/mol-K
Entropy 111.163 cal/mol-K
Dipole Moment 3.4276 Debye
Server batch (686251)
CPU time 253836.2 sec

Geometry Sequence Energies

Step Energy  
0 -1803.53969920  
1 -1803.57473681  
2 -1803.59640678  
3 -1803.60427185  
4 -1803.60502125  
5 -1803.60637599  
6 -1803.60447158  
7 -1803.60775793  
8 -1803.60831198  
9 -1803.60855214  
10 -1803.60862486  
11 -1803.60866846  
12 -1803.60868875  
13 -1803.60869889  
14 -1803.60872300  
15 -1803.60875838  
16 -1803.60877628  
17 -1803.60878955  
18 -1803.60880099  
19 -1803.60880445  
20 -1803.60880861  
21 -1803.60881996  
22 -1803.60884572  
23 -1803.60889261  
24 -1803.60876263  
25 -1803.60910030  
26 -1803.60889622  
27 -1803.60487377  
28 -1803.60869185  
29 -1803.60498912  
30 -1803.60791508  
31 -1803.60777314  
32 -1803.60910043  
33 -1803.60926069  
34 -1803.60937988  
35 -1803.60940178  
36 -1803.60950719  
37 -1803.60954102  
38 -1803.60954868  
39 -1803.60955061  
40 -1803.60955024  
41 -1803.60955181  
42 -1803.60955172  
43 -1803.60955226  
44 -1803.60955226  
45 -1803.60955226  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.12296 0.03745791363
b 0.62213 0.02075202305
c 0.53816 0.01795108535

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 29.8792 0.2141
2 A 63.7336 4.4189
3 A 74.1113 0.6788
4 A 119.2809 0.0373
5 A 163.1137 0.6248
6 A 187.1018 3.2640
7 A 194.6596 3.4109
8 A 289.0278 0.1459
9 A 333.6268 0.4386
10 A 352.1665 0.2185
11 A 388.9022 0.2577
12 A 445.2667 10.9412
13 A 454.8478 11.3731
14 A 475.6958 40.7269
15 A 521.1959 13.8298
16 A 552.1246 0.5011
17 A 604.1998 0.3080
18 A 606.7656 0.0477
19 A 607.3275 0.3030
20 A 625.3480 13.8728
21 A 675.8718 2.2074
22 A 821.8616 6.9987
23 A 832.4368 37.7026
24 A 838.2283 17.7877
25 A 847.7878 16.1678
26 A 849.3833 1.3132
27 A 853.2592 0.1512
28 A 856.7299 7.1352
29 A 865.2501 0.0215
30 A 888.0373 1.1111
31 A 905.4890 18.8901
32 A 905.9214 4.4445
33 A 912.0323 0.2121
34 A 917.0368 0.4156
35 A 963.5336 14.1453
36 A 1019.9630 5.6667
37 A 1021.6899 7.0697
38 A 1038.3837 12.7489
39 A 1042.2304 3.4441
40 A 1053.9574 11.2870
41 A 1068.7393 2.0198
42 A 1074.2422 0.3562
43 A 1077.6371 1.4997
44 A 1131.9606 10.4324
45 A 1134.9113 25.1130
46 A 1242.0918 0.8588
47 A 1290.9847 0.0297
48 A 1298.0796 109.1884
49 A 1362.6527 6.6662
50 A 1379.1222 4.0150
51 A 1383.9318 15.1734
52 A 1386.9718 21.6828
53 A 1404.6218 37.6928
54 A 1439.3554 3.7152
55 A 1455.2282 1.3047
56 A 1455.8218 0.9392
57 A 1469.1227 14.4413
58 A 1477.8646 19.3462
59 A 1484.2699 57.4635
60 A 1726.7234 251.3094
61 A 3030.9788 3.6885
62 A 3086.7861 7.5332
63 A 3136.6433 11.8446
64 A 3219.0975 0.2143
65 A 3220.1750 0.6343
66 A 3221.4102 0.5824
67 A 3229.7132 3.2782
68 A 3233.2132 6.6629
69 A 3234.9787 4.3869
70 A 3239.2610 2.6188
71 A 3245.4907 0.6484
72 A 3250.3037 1.7766
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO.