Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

251 

Energy 298.15K 

211 

Atomization Enthalpy 298.15K 
 188  
Atomization Enthalpy 0K 
 194  
Entropy (298.15K) 
 196  
Entropy at any temperature 

196 

Integrated Heat Capacity 
 196  
Heat Capacity (Cp) 
x  196  x 
Nuclear Repulsion Energy 

244 

HOMOLUMO Energies 

241 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  230 

Internal Coordinates 
x  230  x 
Products of moments of inertia 
x  237  x 
Rotational Constants 
x  244  x 
Point Group 
 245  
Vibrations 
Vibrational Frequencies 
 238  
Vibrational Intensities 
 232  
Zeropoint energies 
 238  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

147 

Dipole 
x  150  x 
Quadrupole 
 148  
Polarizability 
 146  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
