Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

221 

Energy 298.15K 

11 

Atomization Enthalpy 298.15K 
x  8  x 
Atomization Enthalpy 0K 
 176  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

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

218 

HOMOLUMO Energies 

211 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 215 

Internal Coordinates 
x  215  x 
Products of moments of inertia 
 206  
Rotational Constants 
 214  
Point Group 
 219  
Vibrations 
Vibrational Frequencies 
 222  
Vibrational Intensities 
 222  
Zeropoint energies 
 222  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

139 

Dipole 
x  142  x 
Quadrupole 
 140  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

2 
x 