5.7.3 DFT frequency calculation

The following input performs a DFT/B3LYP geometry optimization and frequency calculation for water:

h2o_freqdft.com

The results are

 RESULTS FOR BASIS=6-31G** 

 METHOD          STATE     S       ENERGY    DIPX  DIPY     DIPZ
 FREQ[KS/B3LYP]    1.1   0.0   -76.38101813   0.0   0.0   0.80039692
 ZPE               1.1   0.0     0.02697203   0.0   0.0   0.80039692
 E+ZPE             1.1   0.0   -76.35404610   0.0   0.0   0.80039692
 HTOTAL            1.1   0.0   -76.35023712   0.0   0.0   0.80039692
 GTOTAL            1.1   0.0   -76.37236272   0.0   0.0   0.80039692

The frequencies, intensities and further details can be found in the output file.