Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

738 

Energy 298.15K 

18 

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

0 

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

741 

HOMOLUMO Energies 

739 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 738 

Internal Coordinates 
 738  
Products of moments of inertia 
 716  
Rotational Constants 
 730  
Point Group 
 742  
Vibrations 
Vibrational Frequencies 
 730  
Vibrational Intensities 
 642  
Zeropoint energies 
 730  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
367 

Electrostatics 
Atom charges 

428 

Dipole 
 562  
Quadrupole 
 505  
Polarizability 
 397  
Other results 
Spin 

739 

Number of basis functions 

60 

Diagnostics 

1 

Conformations 

1 
