GENERAL INFO
| Title: | /hat_example PhCH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327860 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C7H8 |
| 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 | -271.283077184809 | Eh |
S**2
| Total S2 (S squared) |
|---|
| -0.000000 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -271.283077184809 |
| Total thermal energy (Eh) | -271.148150301812 |
| Total enthalpy (Eh) | -271.147206117243 |
| Gibbs free energy (Eh) | -271.184640346348 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.134926882997 | 0.001416276854 | 0.001416276854 | 0.132094329289 |
| Entropy (Eh/K) | 0.00012555502000000001 | 0.000062901392 | 0.000043003211 | 0.000019650417 |
| ZPE (Eh) | 0.128800613297 |
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