Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

263 

Energy 298.15K 

12 

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) 
x  0  x 
Nuclear Repulsion Energy 

261 

HOMOLUMO Energies 

260 

Barriers to Internal Rotation 
 13  
Geometries 
Cartesians 
 256 

Internal Coordinates 
 256  
Products of moments of inertia 
 249  
Rotational Constants 
 256  
Point Group 
 262  
Vibrations 
Vibrational Frequencies 
 266  
Vibrational Intensities 
 255  
Zeropoint energies 
 266  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

149 

Dipole 
 148  
Quadrupole 
 146  
Polarizability 
 149  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

0 

Conformations 

2 
x 