Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

249 

Energy 298.15K 

221 

Atomization Enthalpy 298.15K 
 195  
Atomization Enthalpy 0K 
 199  
Entropy (298.15K) 
 201  
Entropy at any temperature 

201 

Integrated Heat Capacity 
 201  
Heat Capacity (Cp) 
 201  
Nuclear Repulsion Energy 

240 

HOMOLUMO Energies 

73 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 224 

Internal Coordinates 
 224  
Products of moments of inertia 
x  230  x 
Rotational Constants 
x  236  x 
Point Group 
 241  
Vibrations 
Vibrational Frequencies 
 234  
Vibrational Intensities 
 230  
Zeropoint energies 
 234  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

153 

Dipole 
 154  
Quadrupole 
 155  
Polarizability 
 139  
Other results 
Spin 

238 

Number of basis functions 

5 

Diagnostics 

6 

Conformations 

2 
x 