Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

473 

Energy 298.15K 

11 

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

0 

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

470 

HOMOLUMO Energies 

462 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 463 

Internal Coordinates 
 463  
Products of moments of inertia 
 441  
Rotational Constants 
 452  
Point Group 
 471  
Vibrations 
Vibrational Frequencies 
 450  
Vibrational Intensities 
 447  
Zeropoint energies 
 450  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

298 

Dipole 
 356  
Quadrupole 
 328  
Polarizability 
 299  
Other results 
Spin 

0 

Number of basis functions 

49 

Diagnostics 

3 

Conformations 

2 
x 