Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

297 

Energy 298.15K 

5 

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 

21 

HOMOLUMO Energies 

0 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 2 

Internal Coordinates 
 0  
Products of moments of inertia 
 0  
Rotational Constants 
 0  
Point Group 
 289  
Vibrations 
Vibrational Frequencies 
 0  
Vibrational Intensities 
 0  
Zeropoint energies 
x  0  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 

15 

Electrostatics 
Atom charges 

136 

Dipole 
 20  
Quadrupole 
 148  
Polarizability 
 49  
Other results 
Spin 

263 

Number of basis functions 

8 

Diagnostics 

0 

Conformations 

1 
