Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

246 

Energy 298.15K 

7 

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 

244 

HOMOLUMO Energies 

244 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 244 

Internal Coordinates 
 244  
Products of moments of inertia 
 235  
Rotational Constants 
 240  
Point Group 
 245  
Vibrations 
Vibrational Frequencies 
 239  
Vibrational Intensities 
 223  
Zeropoint energies 
 239  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

143 

Dipole 
x  147  x 
Quadrupole 
 144  
Polarizability 
 129  
Other results 
Spin 

0 

Number of basis functions 

26 

Diagnostics 

0 

Conformations 

1 
