Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

25 

Energy 298.15K 

3 

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 

26 

HOMOLUMO Energies 

26 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 26 

Internal Coordinates 
 0  
Products of moments of inertia 
 22  
Rotational Constants 
 26  
Point Group 
 27  
Vibrations 
Vibrational Frequencies 
 25  
Vibrational Intensities 
 25  
Zeropoint energies 
 25  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

15 

Dipole 
x  18  x 
Quadrupole 
 14  
Polarizability 
 16  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

0 

Conformations 

2 
x 