WebMO Job Summary

30854: HI, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry HI
Symmetry C*V
RB3LYP Energy -6920.13230385 Hartree
ZPE 0.005331 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -6920.124612 Hartree
Enthalpy -6920.123668 Hartree
Free Energy -6920.147119 Hartree
Cv 4.971 cal/mol-K
Entropy 49.357 cal/mol-K
Dipole Moment 0.7415 Debye
Server batch (31072)
CPU time 16.3 sec

Geometry Sequence Energies

Step Energy  
0 -6920.13210115  
1 -6920.13228045  
2 -6920.13230385  
3 -6920.13230385  
4 -6920.13230385  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 191.1538218 6.37620516124
c 191.1538218 6.37620516124

Partial Charges

Atom Symbol Charge
1 H 0.049386  
2 I -0.049386  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 SG 2340.1005 1.2662
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON