Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

433 

Energy 298.15K 

25 

Atomization Enthalpy 298.15K 
x  9  x 
Atomization Enthalpy 0K 
 182  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

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

434 

HOMOLUMO Energies 

434 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 434 

Internal Coordinates 
x  434  x 
Products of moments of inertia 
 414  
Rotational Constants 
 434  
Point Group 
 435  
Vibrations 
Vibrational Frequencies 
 444  
Vibrational Intensities 
 444  
Zeropoint energies 
 444  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

270 

Dipole 
x  324  x 
Quadrupole 
 299  
Polarizability 
 271  
Other results 
Spin 

0 

Number of basis functions 

33 

Diagnostics 

0 

Conformations 

3 
x 