GENERAL INFO
| Title: | /hat_mechanism/bistrifluoromethylbenzene Ar-CF3_minus |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327822 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C8H4F6 |
| Calculation type: | MIN (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | C2v |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 2 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -905.470015583463 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.766463 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -905.470015583463 |
| Total thermal energy (Eh) | -905.352373944294 |
| Total enthalpy (Eh) | -905.351429759726 |
| Gibbs free energy (Eh) | -905.403488638019 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.11764163916899999 | 0.001416276854 | 0.001416276854 | 0.114809085461 |
| Entropy (Eh/K) | 0.000174606334 | 0.000066908716 | 0.000048767893 | 0.000056734659 |
| ZPE (Eh) | 0.105766845508 |
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