Title: | /vacuum/complexes sih3-k |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14627 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 3 K 1 Si 1 |
Calculation type: | Single point TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C3V | NOp | 6 |
Energy | Value | Units |
---|---|---|
SCF Done: | -319.599511211 | Eh |
Zero-point correction | 0.021393 | Eh |
Thermal correction to Energy | 0.025567 | Eh |
Thermal correction to Enthalpy | 0.026511 | Eh |
Thermal correction to Gibbs Free Energy | -0.004107 | Eh |
Sum of electronic and zero-point Energies | -319.578118 | Eh |
Sum of electronic and thermal Energies | -319.573944 | Eh |
Sum of electronic and thermal Enthalpies | -319.573000 | Eh |
Sum of electronic and thermal Free Energies | -319.603618 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 10.5927 | 10.5927 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-31.2515 | -31.2515 | -30.7123 | 0.0000 | 0.0000 | 0.0000 |