Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

0 

Energy 298.15K 

0 

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

0 

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

0 

HOMOLUMO Energies 

0 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  0 

Internal Coordinates 
x  0  x 
Products of moments of inertia 
 0  
Rotational Constants 
 0  
Point Group 
 1  
Vibrations 
Vibrational Frequencies 
 0  
Vibrational Intensities 
 0  
Zeropoint energies 
 0  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

0 

Dipole 
 0  
Quadrupole 
 0  
Polarizability 
 0  
Other results 
Spin 

0 

Number of basis functions 

0 

Diagnostics 

0 

Conformations 

0 
