Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

189 

Energy 298.15K 

161 

Atomization Enthalpy 298.15K 
x  156  x 
Atomization Enthalpy 0K 
 156  
Entropy (298.15K) 
 157  
Entropy at any temperature 

157 

Integrated Heat Capacity 
 157  
Heat Capacity (Cp) 
x  157  x 
Nuclear Repulsion Energy 

178 

HOMOLUMO Energies 

172 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 162 

Internal Coordinates 
 162  
Products of moments of inertia 
 171  
Rotational Constants 
 176  
Point Group 
 177  
Vibrations 
Vibrational Frequencies 
 173  
Vibrational Intensities 
 172  
Zeropoint energies 
 173  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

148 

Dipole 
x  152  x 
Quadrupole 
 145  
Polarizability 
 132  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
