Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

2059 

Energy 298.15K 

324 

Atomization Enthalpy 298.15K 
x  0  x 
Atomization Enthalpy 0K 
 0  
Entropy (298.15K) 
x  332  x 
Entropy at any temperature 

332 

Integrated Heat Capacity 
x  332  x 
Heat Capacity (Cp) 
x  332  x 
Nuclear Repulsion Energy 

51 

HOMOLUMO Energies 

174 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 3 

Internal Coordinates 
 0  
Products of moments of inertia 
 0  
Rotational Constants 
 0  
Point Group 
 1944  
Vibrations 
Vibrational Frequencies 
 0  
Vibrational Intensities 
 0  
Zeropoint energies 
x  0  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
775 

Electrostatics 
Atom charges 

166 

Dipole 
x  140  x 
Quadrupole 
 402  
Polarizability 
x  7  x 
Other results 
Spin 

1079 

Number of basis functions 

7 

Diagnostics 

5 

Conformations 

1 
