Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

351 

Energy 298.15K 

8 

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 

349 

HOMOLUMO Energies 

346 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 346 

Internal Coordinates 
 346  
Products of moments of inertia 
 335  
Rotational Constants 
 341  
Point Group 
 350  
Vibrations 
Vibrational Frequencies 
 340  
Vibrational Intensities 
 302  
Zeropoint energies 
 340  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

217 

Dipole 
 282  
Quadrupole 
 254  
Polarizability 
 203  
Other results 
Spin 

349 

Number of basis functions 

30 

Diagnostics 

0 

Conformations 

1 
