Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

501 

Energy 298.15K 

165 

Atomization Enthalpy 298.15K 
x  140  x 
Atomization Enthalpy 0K 
 165  
Entropy (298.15K) 
 142  
Entropy at any temperature 

142 

Integrated Heat Capacity 
 142  
Heat Capacity (Cp) 
x  142  x 
Nuclear Repulsion Energy 

499 

HOMOLUMO Energies 

484 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  476 

Internal Coordinates 
x  476  x 
Products of moments of inertia 
 463  
Rotational Constants 
 479  
Point Group 
 500  
Vibrations 
Vibrational Frequencies 
 479  
Vibrational Intensities 
 479  
Zeropoint energies 
 479  
Vibrational scaling factors 

Anharmonic frequencies and constants 

1 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

326 

Dipole 
x  388  x 
Quadrupole 
 360  
Polarizability 
 327  
Other results 
Spin 

0 

Number of basis functions 

34 

Diagnostics 

3 

Conformations 

2 
x 