WebMO Job Summary

335: C5H2O4Fe_optimised, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H2FeO4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1756.23065338 Hartree
ZPE 0.059345 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1756.160099 Hartree
Enthalpy -1756.159155 Hartree
Free Energy -1756.209845 Hartree
Cv 37.699 cal/mol-K
Entropy 106.686 cal/mol-K
Dipole Moment 0.4004 Debye
Server localhost (217)
CPU time 2719.7 sec

Geometry Sequence Energies

Step Energy  
0 -1756.13522460  
1 -1756.17121262  
2 -1756.21287121  
3 -1756.21411783  
4 -1756.21767397  
5 -1756.21890018  
6 -1756.21921060  
7 -1756.21932703  
8 -1756.21934367  
9 -1756.21934505  
10 -1756.21934765  
11 -1756.18153778  
12 -1756.22139064  
13 -1756.22150297  
14 -1756.22785844  
15 -1756.22833549  
16 -1756.23016750  
17 -1756.23042054  
18 -1756.23053819  
19 -1756.23059970  
20 -1756.23062591  
21 -1756.23063534  
22 -1756.23063940  
23 -1756.23064306  
24 -1756.23064814  
25 -1756.23065143  
26 -1756.23065308  
27 -1756.23065338  
28 -1756.23065338  
29 -1756.23065338  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.23602 0.04122918929
b 0.94089 0.03138471215
c 0.88086 0.02938232689

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 30.7607 0.2456
2 A 76.3069 0.0082
3 A 89.8869 0.0061
4 A 104.7382 0.2982
5 A 109.1973 0.0503
6 A 115.5703 0.4136
7 A 209.5011 2.0950
8 A 333.6480 0.4035
9 A 359.6536 4.8195
10 A 434.8093 3.6448
11 A 435.8268 0.7491
12 A 460.8417 0.7942
13 A 482.2518 0.7911
14 A 502.1237 18.5885
15 A 509.8200 1.1693
16 A 525.6741 3.6262
17 A 552.7706 0.4509
18 A 589.6434 125.6537
19 A 617.3792 119.0237
20 A 626.4188 72.0968
21 A 744.4445 13.3488
22 A 891.4945 0.3981
23 A 958.3110 0.2245
24 A 1531.1481 0.7691
25 A 2102.7519 978.9228
26 A 2115.1799 1305.5978
27 A 2117.3637 435.8748
28 A 2177.1819 143.4178
29 A 3090.3223 26.9406
30 A 3154.3078 13.6652
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886)