Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

302 

Energy 298.15K 

269 

Atomization Enthalpy 298.15K 
x  263  x 
Atomization Enthalpy 0K 
x  269  x 
Entropy (298.15K) 
x  251  x 
Entropy at any temperature 

251 

Integrated Heat Capacity 
x  251  x 
Heat Capacity (Cp) 
x  251  x 
Nuclear Repulsion Energy 

266 

HOMOLUMO Energies 

244 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 243 

Internal Coordinates 
 243  
Products of moments of inertia 
 243  
Rotational Constants 
 248  
Point Group 
 249  
Vibrations 
Vibrational Frequencies 
x  244  x 
Vibrational Intensities 
 210  
Zeropoint energies 
x  244  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

165 

Dipole 
x  157  x 
Quadrupole 
 152  
Polarizability 
 143  
Other results 
Spin 

9 

Number of basis functions 

30 

Diagnostics 

6 

Conformations 

1 
