thermochemistry. thermochemistry output from gaussian this section describes most of the gaussian...
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Thermochemistry
Thermochemistry output from Gaussian
This section describes most of the Gaussian thermochemistry output, and how it relates to the equations I've given above.
The zero-point energy is calculated using only the non-imaginary frequencies.
THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 3.67381 0.98044 0.98043 ROTATIONAL CONSTANTS (GHZ) 76.55013 20.42926 20.42901
Zero-point vibrational energy 204885.0 (Joules/Mol)
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