GENERAL INFO
| Title: | /screening/B13 B13-BH2_radical |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327700 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | H5BN |
| 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 | -82.478101572828 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.752660 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -82.478101572828 |
| Total thermal energy (Eh) | -82.41560216232399 |
| Total enthalpy (Eh) | -82.414657977755 |
| Gibbs free energy (Eh) | -82.443357696338 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.062499410504 | 0.001416276854 | 0.001416276854 | 0.059666856796 |
| Entropy (Eh/K) | 0.000096259328 | 0.000057583259 | 0.000031337905 | 0.000005143098 |
| ZPE (Eh) | 0.058671527821 |
Report data
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