GENERAL INFO
| Title: | /hat_mechanism/bistrifluoromethylbenzene B1-BH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327834 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C5H11BN2 |
| Calculation type: | MIN (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | Cs |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -331.171763346316 | Eh |
S**2
| Total S2 (S squared) |
|---|
| -0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -331.171763346316 |
| Total thermal energy (Eh) | -331.00224526801304 |
| Total enthalpy (Eh) | -331.001301083444 |
| Gibbs free energy (Eh) | -331.045218042132 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.169518078303 | 0.001416276854 | 0.001416276854 | 0.166685524595 |
| Entropy (Eh/K) | 0.000147298201 | 0.000063751368 | 0.000044691735 | 0.000038855098 |
| ZPE (Eh) | 0.160529007869 |
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