Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

301 

Energy 298.15K 

6 

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 

301 

HOMOLUMO Energies 

277 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  297 

Internal Coordinates 
x  297  x 
Products of moments of inertia 
 292  
Rotational Constants 
 297  
Point Group 
 302  
Vibrations 
Vibrational Frequencies 
 287  
Vibrational Intensities 
 269  
Zeropoint energies 
 287  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

183 

Dipole 
x  241  x 
Quadrupole 
 217  
Polarizability 
 183  
Other results 
Spin 

0 

Number of basis functions 

27 

Diagnostics 

0 

Conformations 

1 
