http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2012/08/0021._NWCHEM_FW:_BOUNCE_nwchem-users_emsl.pnl
Example input:
Title "acetate" Start acetate echo charge -1 geometry autosym units angstrom C 0.0191498 0.0215213 0.0191498 H -0.621688 -0.620669 0.658428 H 0.658428 -0.620669 -0.621688 H -0.628475 0.649316 -0.628475 C 0.881900 0.883055 0.881900 O 1.74905 0.315740 1.74905 O 0.799516 2.22959 0.799516 end basis * library "cc-pvtz" end dft mult 1 direct noio XC b3lyp grid fine mulliken end driver end set vib:scalefreq 0.9854 task dft optimize task dft freq
which gives:
Temperature = 298.15K
frequency scaling parameter = 0.9854
Zero-Point correction to Energy = 29.486 kcal/mol ( 0.046990 au)
Thermal correction to Energy = 31.752 kcal/mol ( 0.050601 au)
Thermal correction to Enthalpy = 32.345 kcal/mol ( 0.051544 au)
Total Entropy = 64.086 cal/mol-K
- Translational = 38.129 cal/mol-K (mol. weight = 59.0133)
- Rotational = 23.739 cal/mol-K (symmetry # = 1)
- Vibrational = 2.218 cal/mol-K
Cv (constant volume heat capacity) = 11.268 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 5.309 cal/mol-K
c.f.
Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 29.923 kcal/mol ( 0.047686 au) Thermal correction to Energy = 32.173 kcal/mol ( 0.051272 au) Thermal correction to Enthalpy = 32.766 kcal/mol ( 0.052215 au) Total Entropy = 64.008 cal/mol-K - Translational = 38.129 cal/mol-K (mol. weight = 59.0133) - Rotational = 23.739 cal/mol-K (symmetry # = 1) - Vibrational = 2.141 cal/mol-K Cv (constant volume heat capacity) = 11.132 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 5.173 cal/mol-K
