Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

415 

Energy 298.15K 

21 

Atomization Enthalpy 298.15K 
x  16  x 
Atomization Enthalpy 0K 
x  350  x 
Entropy (298.15K) 
x  0  x 
Entropy at any temperature 

0 

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

413 

HOMOLUMO Energies 

414 

Barriers to Internal Rotation 
 17  
Geometries 
Cartesians 
x  412 

Internal Coordinates 
x  0  x 
Products of moments of inertia 
x  397  x 
Rotational Constants 
x  413  x 
Point Group 
 414  
Vibrations 
Vibrational Frequencies 
 410  
Vibrational Intensities 
 410  
Zeropoint energies 
 410  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

261 

Dipole 
x  266  x 
Quadrupole 
 261  
Polarizability 
 262  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

5 

Conformations 

2 
x 