More complete thermodynamics output for ORCA jobs

[stst]

WebMO is a fantastic tool for teaching - I've used it extensively in the undergrad chemistry course I am teaching. Thanks!

Is it possible to improve the output for ORCA jobs? Specifically, I am interested in getting complete outputs for thermodynamic quantities when performing a "Vibrational Frequencies" job.

Consider H2O at B3LYP level with a 6-31(d)G basis, using the geometry from the GUI (Build > Fragment... > Small Molecules), and using the webmo demo server (25.1.003e), which runs ORCA 6.1.

The current ORCA output for the thermodynamic quantities is

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   Conditions            298.15K, 1.00 atm
  Total thermal energy  -76.34431751
  Total Enthalpy        -76.34337330
  Final entropy term      0.02137848 

It would be great if this were expanded a bit to include the zero-point energy and the Gibbs free energy. Also, add units.

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  Conditions         298.15 K, 1.00 atm
  Zero-point energy    0.02201069 Eh
  Inner energy       -76.34431751 Eh
  Enthalpy           -76.34337330 Eh
  Entropy*T            0.02137848 Eh
  Gibbs free energy  -76.36475178 Eh

All numbers are in the raw output file, but in a class with hundreds of students, it is impractical to have them dig in the raw output file.

Thanks for considering this!

[polik]

Great suggestion! We'll add it to the To Do list for a future upgrade. Thank you.