WebMO Job Summary

324368: C5H3N4F 6-fluoro-9H-purine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C5H3FN4
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -511.343393858 Hartree
ZPE 0.086863 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -511.250020 Hartree
Enthalpy -511.249076 Hartree
Free Energy -511.287808 Hartree
Cv 25.494 cal/mol-K
Entropy 81.518 cal/mol-K
Dipole Moment 4.8722 Debye
Server class (325776)
CPU time 6970.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -511.251774832  
1 -511.313602294  
2 -511.342235324  
3 -511.343299411  
4 -511.343388298  
5 -511.343393858  
6 -511.343393858  
7 -511.343393858  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.36812 0.07899198051
b 1.54676 0.05159435999
c 0.93564 0.03120959100

Partial Charges

Atom Symbol Charge
1 C 0.183040  
2 N -0.387895  
3 C 0.347299  
4 C 0.412858  
5 C 0.165852  
6 N -0.346530  
7 C 0.202959  
8 N -0.426278  
9 H 0.126415  
10 H 0.269803  
11 N -0.370511  
12 F -0.293857  
13 H 0.116846  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 168.0676 0.6573
2 A" 223.9817 4.0012
3 A' 299.7196 1.6588
4 A" 304.7098 0.0246
5 A" 501.7894 92.8659
6 A' 526.0961 0.2090
7 A' 538.8544 10.7602
8 A" 582.0172 23.6147
9 A' 631.0268 4.4938
10 A" 664.2980 7.2188
11 A" 686.3456 3.3568
12 A' 721.0569 3.3590
13 A" 821.5291 9.6642
14 A" 876.6232 7.9251
15 A' 886.1937 17.9619
16 A' 941.0921 17.6915
17 A" 971.7317 4.8111
18 A' 1073.8022 12.4767
19 A' 1111.6787 93.0032
20 A' 1191.6781 28.9090
21 A' 1265.1017 21.6340
22 A' 1305.5078 3.9659
23 A' 1319.8951 96.8103
24 A' 1357.4573 85.1685
25 A' 1410.6235 34.1198
26 A' 1418.5563 5.9312
27 A' 1495.1354 77.4914
28 A' 1515.5733 34.7962
29 A' 1601.7145 220.8267
30 A' 1650.8309 148.9155
31 A' 3184.5501 8.2784
32 A' 3237.4953 0.2452
33 A' 3643.8209 97.5160
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT