Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

13 

Energy 298.15K 

1 

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 

13 

HOMOLUMO Energies 

13 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 13 

Internal Coordinates 
 0  
Products of moments of inertia 
 12  
Rotational Constants 
 13  
Point Group 
 14  
Vibrations 
Vibrational Frequencies 
 12  
Vibrational Intensities 
 12  
Zeropoint energies 
 12  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

7 

Dipole 
 8  
Quadrupole 
 5  
Polarizability 
 8  
Other results 
Spin 

0 

Number of basis functions 

2 

Diagnostics 

0 

Conformations 

1 
