Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

217 

Energy 298.15K 

11 

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 

216 

HOMOLUMO Energies 

215 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 202 

Internal Coordinates 
 202  
Products of moments of inertia 
 179  
Rotational Constants 
 188  
Point Group 
 217  
Vibrations 
Vibrational Frequencies 
 186  
Vibrational Intensities 
 186  
Zeropoint energies 
 186  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

143 

Dipole 
 143  
Quadrupole 
 136  
Polarizability 
 129  
Other results 
Spin 

0 

Number of basis functions 

30 

Diagnostics 

0 

Conformations 

2 
x 