GENERAL INFO
| Title: | /adduct B3-BH2_12ADBA_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327692 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C46H45BFN3O3K2 |
| Calculation type: | SADDLE (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | C1 |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -3492.281690612048 | Eh |
S**2
| Total S2 (S squared) |
|---|
| -0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -3492.281690612048 |
| Total thermal energy (Eh) | -3491.416892433087 |
| Total enthalpy (Eh) | -3491.415948248518 |
| Gibbs free energy (Eh) | -3491.552866568858 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.864798178961 | 0.001416276854 | 0.001416276854 | 0.861965625253 |
| Entropy (Eh/K) | 0.00045922629700000003 | 0.000073143936 | 0.000062904614 | 0.000323177747 |
| ZPE (Eh) | 0.812797879795 |
Report data
This HTML file
