WebMO Job Summary

254224: F6Xe, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry F6Xe
Symmetry OH
RB3LYP Energy -7827.18751505 Hartree
ZPE 0.012151 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7827.166057 Hartree
Enthalpy -7827.165113 Hartree
Free Energy -7827.208144 Hartree
Cv 28.503 cal/mol-K
Entropy 90.567 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (259571)
CPU time 9459.2 sec

Geometry Sequence Energies

Step Energy  
0 -7827.15643397  
1 -7827.18297248  
2 -7827.18751505  
3 -7827.18751505  
4 -7827.18751505  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.79991 0.06003853506
b 1.79991 0.06003853506
c 1.79991 0.06003853506

Partial Charges

Atom Symbol Charge
1 Xe -0.606855  
2 F 0.101142  
3 F 0.101142  
4 F 0.101142  
5 F 0.101142  
6 F 0.101142  
7 F 0.101142  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 T1U 101.3232 0.4535
2 T1U 101.3232 0.4535
3 T1U 101.3232 0.4535
4 T2U 153.2623 0.0000
5 T2U 153.2623 0.0000
6 T2U 153.2623 0.0000
7 T2G 230.3736 0.0000
8 T2G 230.3736 0.0000
9 T2G 230.3736 0.0000
10 EG 603.9181 0.0000
11 EG 603.9181 0.0000
12 T1U 664.0418 339.7969
13 T1U 664.0418 339.7969
14 T1U 664.0418 339.7969
15 A1G 678.9154 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912)