GENERAL INFO
| Title: | /screening/B5 B5-BH2_radical |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327764 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C9H18BN2 |
| 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 | -487.642219213079 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.758929 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -487.642219213079 |
| Total thermal energy (Eh) | -487.36465636560797 |
| Total enthalpy (Eh) | -487.363712181039 |
| Gibbs free energy (Eh) | -487.417635707355 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.277562847471 | 0.001416276854 | 0.001416276854 | 0.274730293763 |
| Entropy (Eh/K) | 0.00018086039299999997 | 0.000065677530 | 0.000049031872 | 0.000063955925 |
| ZPE (Eh) | 0.264119084074 |
Report data
This HTML file
