Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

438 

Energy 298.15K 

10 

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

0 

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

439 

HOMOLUMO Energies 

395 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  436 

Internal Coordinates 
x  436  x 
Products of moments of inertia 
 428  
Rotational Constants 
x  436  x 
Point Group 
 440  
Vibrations 
Vibrational Frequencies 
x  367  x 
Vibrational Intensities 
 342  
Zeropoint energies 
x  367  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

255 

Dipole 
 327  
Quadrupole 
 281  
Polarizability 
 227  
Other results 
Spin 

0 

Number of basis functions 

31 

Diagnostics 

0 

Conformations 

1 
