Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

23 

Energy 298.15K 

2 

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 

23 

HOMOLUMO Energies 

23 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 23 

Internal Coordinates 
 22  
Products of moments of inertia 
 21  
Rotational Constants 
 23  
Point Group 
 24  
Vibrations 
Vibrational Frequencies 
 22  
Vibrational Intensities 
 22  
Zeropoint energies 
 22  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

15 

Dipole 
 15  
Quadrupole 
 13  
Polarizability 
 17  
Other results 
Spin 

0 

Number of basis functions 

3 

Diagnostics 

0 

Conformations 

2 
x 