Title: | NaFe-no-Donor_TS5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197664 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C24H55F5FeN3Si6Na |
Calculation type: | Geometry optimization TS |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3633.76388671 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7439 | 0.9172 | 3.7147 | 3.8979 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-334.2832 | -292.1935 | -298.1731 | -1.9939 | 3.6219 | -1.4417 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3633.76388671 | Eh |
Zero-point correction | 0.759323 | Eh |
Thermal correction to Energy | 0.819856 | Eh |
Thermal correction to Enthalpy | 0.820800 | Eh |
Thermal correction to Gibbs Free Energy | 0.668680 | Eh |
Sum of electronic and zero-point Energies | -3633.004564 | Eh |
Sum of electronic and thermal Energies | -3632.944031 | Eh |
Sum of electronic and thermal Enthalpies | -3632.943087 | Eh |
Sum of electronic and thermal Free Energies | -3633.095206 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7439 | 0.9172 | 3.7147 | 3.8979 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-334.2832 | -292.1935 | -298.1731 | -1.9939 | 3.6219 | -1.4417 |