GENERAL INFO
| Title: | /hat_example NHC-BH3_PhCH2_HAT_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327856 |
| Program: | GRRM 23 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C12H18BN2 |
| Calculation type: | SADDLE (Phase gas) |
| Method(s): | DFT ( UwB97XD ) |
| Symmetry : | C1 |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 2 |
JOB | SCF Converged
Electronic Energy
| Type | Value | Units |
|---|---|---|
| Electronic Energy | -601.792419106170 | Eh |
S**2
| Total S2 (S squared) |
|---|
| 0.772644 |
Frequencies
Selected frequency :
Thermochemistry
General
| Magnitude | Value |
|---|---|
| Electronic energy (Eh) | -601.792419106170 |
| Total thermal energy (Eh) | -601.5020952420069 |
| Total enthalpy (Eh) | -601.501151057438 |
| Gibbs free energy (Eh) | -601.560590236609 |
Components
| Total | Translational | Rotational | Vibrational | |
|---|---|---|---|---|
| Thermal (Eh) | 0.290323864163 | 0.001416276854 | 0.001416276854 | 0.287491310455 |
| Entropy (Eh/K) | 0.000199359984 | 0.000066614225 | 0.000050534859 | 0.000080015834 |
| ZPE (Eh) | 0.275156069320 |
Report data
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