GENERAL INFO
| Title: | Sample calculation |
| Browse item: | https://iochem-bd.bsc.es/browse/handle/10/123456 |
| Program: | GRRM 23 |
| Author: | Doe, John |
| Formula: | CH2O |
| Calculation type: | IRC (Phase gas) |
| Method(s): | DFT ( B3LYP ) |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -114.276451735641 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -114.276451735641 |
| Total thermal energy (Eh) | -114.25282213165201 |
| Total enthalpy (Eh) | -114.251877947083 |
| Gibbs free energy (Eh) | -114.277503162159 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.023629603989 | 0.001416276854 | 0.001416276854 | 0.020797050281 |
| Entropy (Eh/K) | 0.000085947393 | 0.000057576784 | 0.000027931273 | 0.000000439336 |
| ZPE (Eh) | 0.020692289650 |
IRC path energies
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Report data
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