Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

227 

Energy 298.15K 

192 

Atomization Enthalpy 298.15K 
 187  
Atomization Enthalpy 0K 
 189  
Entropy (298.15K) 
 169  
Entropy at any temperature 

169 

Integrated Heat Capacity 
 169  
Heat Capacity (Cp) 
 169  
Nuclear Repulsion Energy 

204 

HOMOLUMO Energies 

205 

Barriers to Internal Rotation 
x  12  x 
Geometries 
Cartesians 
x  203 

Internal Coordinates 
x  203  x 
Products of moments of inertia 
x  199  x 
Rotational Constants 
x  204  x 
Point Group 
 206  
Vibrations 
Vibrational Frequencies 
 203  
Vibrational Intensities 
 198  
Zeropoint energies 
 203  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

134 

Dipole 
x  166  x 
Quadrupole 
 162  
Polarizability 
 160  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
