GENERAL INFO
| Title: | /xat_hat_mechanism Ar-CF2_radical |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327838 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C8H4F5 |
| Calculation type: | MIN (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | Cs |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 2 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -805.597994923244 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.802419 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -805.597994923244 |
| Total thermal energy (Eh) | -805.4813719248269 |
| Total enthalpy (Eh) | -805.480427740258 |
| Gibbs free energy (Eh) | -805.530606371240 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.116622998417 | 0.001416276854 | 0.001416276854 | 0.113790444709 |
| Entropy (Eh/K) | 0.000168299953 | 0.000066467143 | 0.000050250598 | 0.000049387146 |
| ZPE (Eh) | 0.105759247244 |
Report data
This HTML file
