Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

258 

Energy 298.15K 

9 

Atomization Enthalpy 298.15K 
 0  
Atomization Enthalpy 0K 
 0  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

Integrated Heat Capacity 
 0  
Heat Capacity (Cp) 
x  0  x 
Nuclear Repulsion Energy 

258 

HOMOLUMO Energies 

257 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 257 

Internal Coordinates 
 257  
Products of moments of inertia 
x  246  x 
Rotational Constants 
x  253  x 
Point Group 
 259  
Vibrations 
Vibrational Frequencies 
 252  
Vibrational Intensities 
 248  
Zeropoint energies 
 252  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

165 

Dipole 
x  167  x 
Quadrupole 
 164  
Polarizability 
 165  
Other results 
Spin 

0 

Number of basis functions 

27 

Diagnostics 

0 

Conformations 

1 
