WebMO Job Summary

301: C10H10Fe_stagg, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=TIGHT FREQ Geom=Connectivity
Stoichiometry C10H10Fe
Symmetry D5D
Basis 6-31G(d)
RB3LYP Energy -1650.7030489 Hartree
ZPE 0.170396 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1650.525001 Hartree
Enthalpy -1650.524057 Hartree
Free Energy -1650.562759 Hartree
Cv 34.087 cal/mol-K
Entropy 81.456 cal/mol-K
Dipole Moment 0.0000 Debye
Server localhost (2689)
CPU time 262.9 sec

Geometry Sequence Energies

Step Energy  
0 -1650.70304522  
1 -1650.70304889  
2 -1650.70304890  
3 -1650.70304890  
4 -1650.70304890  
5 -1650.70304890  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.19653 0.07326835420
b 1.07254 0.03577608347
c 1.07254 0.03577608347

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1U -16.8758 0.0000
2 E1U 168.6086 0.3220
3 E1U 168.6115 0.3218
4 A1G 314.5788 0.0000
5 E1G 399.5670 0.0000
6 E1G 399.5694 0.0000
7 A2U 475.5687 23.8673
8 E1U 478.3683 23.9520
9 E1U 478.3692 23.9511
10 E2U 595.4919 0.0000
11 E2U 595.4931 0.0000
12 E2G 608.1754 0.0000
13 E2G 608.1780 0.0000
14 E1G 827.3280 0.0000
15 E1G 827.3290 0.0000
16 A2U 841.3766 55.1458
17 E2U 844.4196 0.0000
18 E2U 844.4210 0.0000
19 A1G 853.3101 0.0000
20 E2G 862.9138 0.0000
21 E2G 862.9141 0.0000
22 E1U 868.6457 2.6032
23 E1U 868.6459 2.6034
24 E2G 903.8988 0.0000
25 E2G 903.8989 0.0000
26 E2U 909.4817 0.0000
27 E2U 909.4820 0.0000
28 E1G 1029.8316 0.0000
29 E1G 1029.8322 0.0000
30 E1U 1036.6400 17.4160
31 E1U 1036.6402 17.4163
32 E2U 1083.8686 0.0000
33 E2U 1083.8687 0.0000
34 E2G 1084.9613 0.0000
35 E2G 1084.9614 0.0000
36 A2U 1141.2324 22.9886
37 A1G 1141.7790 0.0000
38 A2G 1297.0819 0.0000
39 A1U 1298.1642 0.0000
40 E2G 1401.4927 0.0000
41 E2G 1401.4956 0.0000
42 E2U 1413.3292 0.0000
43 E2U 1413.3300 0.0000
44 E1U 1469.6742 1.0821
45 E1U 1469.6755 1.0819
46 E1G 1471.9752 0.0000
47 E1G 1471.9770 0.0000
48 E2U 3240.5294 0.0000
49 E2U 3240.5295 0.0000
50 E2G 3240.6150 0.0000
51 E2G 3240.6151 0.0000
52 E1G 3254.7052 0.0000
53 E1G 3254.7052 0.0000
54 E1U 3255.4532 22.6259
55 E1U 3255.4532 22.6246
56 A2U 3266.0582 2.3093
57 A1G 3266.2463 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

PICNIC: A SNACK IN THE GRASS.