GENERAL INFO
| Title: | /screening/B1 Fc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327794 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C10H10Fe |
| Calculation type: | MIN (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | D5d |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -1650.286700958681 | Eh |
S**2
| Total S2 (S squared) |
|---|
| -0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -1650.286700958681 |
| Total thermal energy (Eh) | -1650.10662442085 |
| Total enthalpy (Eh) | -1650.105680236281 |
| Gibbs free energy (Eh) | -1650.146338467628 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.180076537831 | 0.001416276854 | 0.001416276854 | 0.177243984123 |
| Entropy (Eh/K) | 0.000136368376 | 0.000066242451 | 0.000039291904 | 0.000030834021 |
| ZPE (Eh) | 0.171815165177 |
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