GENERAL INFO
| Title: | /xat_hat_mechanism k2co3h_plus |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327846 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | CHO3K2 |
| Calculation type: | MIN (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | C1 |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -1463.909680252034 | Eh |
S**2
| Total S2 (S squared) |
|---|
| -0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -1463.909680252034 |
| Total thermal energy (Eh) | -1463.873183340659 |
| Total enthalpy (Eh) | -1463.872239156090 |
| Gibbs free energy (Eh) | -1463.916534101774 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.036496911375 | 0.001416276854 | 0.001416276854 | 0.033664357667 |
| Entropy (Eh/K) | 0.000148565975 | 0.000064855770 | 0.000046810837 | 0.000036899368 |
| ZPE (Eh) | 0.028701671461 |
Report data
This HTML file
