Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

597 

Energy 298.15K 

16 

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 

595 

HOMOLUMO Energies 

486 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 581 

Internal Coordinates 
 581  
Products of moments of inertia 
 549  
Rotational Constants 
 561  
Point Group 
 596  
Vibrations 
Vibrational Frequencies 
x  559  x 
Vibrational Intensities 
 551  
Zeropoint energies 
 559  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

371 

Dipole 
 371  
Quadrupole 
 365  
Polarizability 
 344  
Other results 
Spin 

593 

Number of basis functions 

27 

Diagnostics 

0 

Conformations 

2 
x 