GENERAL INFO
| Title: | /xat_hat_mechanism nhc-bh3_k2co3_ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327842 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C6H11BN2O3K2 |
| 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 | -1794.536200046411 | Eh |
S**2
| Total S2 (S squared) |
|---|
| -0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -1794.536200046411 |
| Total thermal energy (Eh) | -1794.3456567925862 |
| Total enthalpy (Eh) | -1794.344712608018 |
| Gibbs free energy (Eh) | -1794.408421984265 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.190543253825 | 0.001416276854 | 0.001416276854 | 0.187710700117 |
| Entropy (Eh/K) | 0.000213682295 | 0.000067608928 | 0.000052159407 | 0.000093913960 |
| ZPE (Eh) | 0.173819768712 |
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