Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

215 

Energy 298.15K 

11 

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

0 

Integrated Heat Capacity 
x  0  x 
Heat Capacity (Cp) 
x  0  x 
Nuclear Repulsion Energy 

212 

HOMOLUMO Energies 

212 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 196 

Internal Coordinates 
 196  
Products of moments of inertia 
 187  
Rotational Constants 
 195  
Point Group 
 213  
Vibrations 
Vibrational Frequencies 
 194  
Vibrational Intensities 
 181  
Zeropoint energies 
 194  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

140 

Dipole 
 139  
Quadrupole 
 137  
Polarizability 
 133  
Other results 
Spin 

200 

Number of basis functions 

30 

Diagnostics 

5 

Conformations 

1 
