Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

284 

Energy 298.15K 

11 

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) 
 0  
Nuclear Repulsion Energy 

279 

HOMOLUMO Energies 

277 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 277 

Internal Coordinates 
 277  
Products of moments of inertia 
x  266  x 
Rotational Constants 
x  274  x 
Point Group 
 280  
Vibrations 
Vibrational Frequencies 
 272  
Vibrational Intensities 
 240  
Zeropoint energies 
 272  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

146 

Dipole 
 158  
Quadrupole 
 156  
Polarizability 
 144  
Other results 
Spin 

5 

Number of basis functions 

6 

Diagnostics 

1 

Conformations 

1 
