Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

177 

Energy 298.15K 

8 

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 

177 

HOMOLUMO Energies 

171 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  171 

Internal Coordinates 
x  171  x 
Products of moments of inertia 
x  132  x 
Rotational Constants 
x  138  x 
Point Group 
 177  
Vibrations 
Vibrational Frequencies 
 168  
Vibrational Intensities 
 168  
Zeropoint energies 
 168  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

122 

Dipole 
 122  
Quadrupole 
 119  
Polarizability 
 122  
Other results 
Spin 

0 

Number of basis functions 

25 

Diagnostics 

0 

Conformations 

1 
