GENERAL INFO
| Title: | /hat_mechanism/bistrifluoromethylbenzene 12ADBA_minus |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327814 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C24H18N |
| Calculation type: | MIN (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | C1 |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -979.264105046720 | Eh |
S**2
| Total S2 (S squared) |
|---|
| -0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -979.264105046720 |
| Total thermal energy (Eh) | -978.8950441429761 |
| Total enthalpy (Eh) | -978.894099958408 |
| Gibbs free energy (Eh) | -978.958485369482 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.369060903744 | 0.001416276854 | 0.001416276854 | 0.366228350036 |
| Entropy (Eh/K) | 0.000215949727 | 0.000068821595 | 0.000055154184 | 0.000091973948 |
| ZPE (Eh) | 0.351008685166 |
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