WebMO Job Summary

33218: HCl, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry ClH
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -460.835448013 Hartree
ZPE 0.006688 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -460.826400 Hartree
Enthalpy -460.825455 Hartree
Free Energy -460.846643 Hartree
Cv 4.968 cal/mol-K
Entropy 44.592 cal/mol-K
Dipole Moment 1.2605 Debye
Server class (33734)
CPU time 8.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -460.835041990  
1 -460.835447820  
2 -460.835448013  
3 -460.835448013  
4 -460.835448013  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 313.5813981 10.45994953282
c 313.5813981 10.45994953282

Partial Charges

Atom Symbol Charge
1 H 0.189956  
2 Cl -0.189956  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SG 2935.7106 41.2098
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST