Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

593 

Energy 298.15K 

19 

Atomization Enthalpy 298.15K 
x  7  x 
Atomization Enthalpy 0K 
 187  
Entropy (298.15K) 
x  0  x 
Entropy at any temperature 

0 

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

588 

HOMOLUMO Energies 

389 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  579 

Internal Coordinates 
x  579  x 
Products of moments of inertia 
x  564  x 
Rotational Constants 
x  578  x 
Point Group 
 589  
Vibrations 
Vibrational Frequencies 
 589  
Vibrational Intensities 
 532  
Zeropoint energies 
 589  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
221 

Electrostatics 
Atom charges 

228 

Dipole 
 406  
Quadrupole 
 373  
Polarizability 
 324  
Other results 
Spin 

587 

Number of basis functions 

34 

Diagnostics 

0 

Conformations 

1 
