GENERAL INFO
| Title: | /hat_example PhCF2H |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327854 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C7H6F2 |
| Calculation type: | MIN (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 | -469.554034857978 | Eh |
S**2
| Total S2 (S squared) |
|---|
| -0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -469.554034857978 |
| Total thermal energy (Eh) | -469.431985374497 |
| Total enthalpy (Eh) | -469.431041189928 |
| Gibbs free energy (Eh) | -469.471751454258 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.12204948348099999 | 0.001416276854 | 0.001416276854 | 0.119216929773 |
| Entropy (Eh/K) | 0.000136542895 | 0.000064468504 | 0.000045938785 | 0.000026135606 |
| ZPE (Eh) | 0.114883499092 |
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