Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

223 

Energy 298.15K 

11 

Atomization Enthalpy 298.15K 
x  8  x 
Atomization Enthalpy 0K 
 175  
Entropy (298.15K) 
 179  
Entropy at any temperature 

179 

Integrated Heat Capacity 
 179  
Heat Capacity (Cp) 
 179  
Nuclear Repulsion Energy 

220 

HOMOLUMO Energies 

221 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 210 

Internal Coordinates 
 210  
Products of moments of inertia 
x  211  x 
Rotational Constants 
x  219  x 
Point Group 
 221  
Vibrations 
Vibrational Frequencies 
 217  
Vibrational Intensities 
 217  
Zeropoint energies 
 217  
Vibrational scaling factors 

Anharmonic frequencies and constants 

1 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

145 

Dipole 
x  150  x 
Quadrupole 
 148  
Polarizability 
 146  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
