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: | SC-AFIR2 (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 | -114.136991357592 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -114.136991357592 |
| Total thermal energy (Eh) | -114.112939386078 |
| Total enthalpy (Eh) | -114.111995201510 |
| Gibbs free energy (Eh) | -114.138851179548 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.024051971514 | 0.001416276854 | 0.001416276854 | 0.021219417806 |
| Entropy (Eh/K) | 0.000090075392 | 0.000057576784 | 0.000029201787 | 0.000003296821 |
| ZPE (Eh) | 0.020599073039 |
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