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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for GaCl (Gallium monochloride)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   335  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   333  
HOMO-LUMO Energies HOMO energies   329  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x329  
Internal Coordinates bond lengths bond angles x329x
Products of moments of inertia moments of inertia x322x
Rotational Constants rotational constants x324x
Point Group  334 
Vibrations Vibrational Frequencies vibrations x329x
Vibrational Intensities  292 
Zero-point energies x329x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   193  
Dipole dipole  257 
Quadrupole quadrupole  226 
Polarizability polarizability  193 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1