GENERAL INFO
| Title: | /screening/B3 B3-BH2_radical |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327780 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C21H26BN2 |
| Calculation type: | MIN (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | C1 |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 2 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -949.289042829284 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.757537 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -949.289042829284 |
| Total thermal energy (Eh) | -948.842367428549 |
| Total enthalpy (Eh) | -948.841423243980 |
| Gibbs free energy (Eh) | -948.922641664862 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.446675400735 | 0.001416276854 | 0.001416276854 | 0.443842847027 |
| Entropy (Eh/K) | 0.00027240791800000003 | 0.000068777995 | 0.000055610315 | 0.000145824542 |
| ZPE (Eh) | 0.421761150083 |
Report data
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