GENERAL INFO
| Title: | /hat_mechanism/bistrifluoromethylbenzene B1-BH2_radical |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327832 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C5H10BN2 |
| 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 | -330.534202459577 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.758683 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -330.534202459577 |
| Total thermal energy (Eh) | -330.375407157154 |
| Total enthalpy (Eh) | -330.374462972585 |
| Gibbs free energy (Eh) | -330.416984304003 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.158795302423 | 0.001416276854 | 0.001416276854 | 0.155962748715 |
| Entropy (Eh/K) | 0.000142617244 | 0.000063707686 | 0.000044551220 | 0.000032163272 |
| ZPE (Eh) | 0.150315191710 |
Report data
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