Title: | NaFe-no-Donor_TS6 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197663 |
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: | -3633.76606670 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7333 | 1.7387 | 2.3288 | 2.9974 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-335.2139 | -292.7945 | -299.8970 | -1.2771 | 2.8285 | -2.3930 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3633.76606670 | Eh |
Zero-point correction | 0.759510 | Eh |
Thermal correction to Energy | 0.818990 | Eh |
Thermal correction to Enthalpy | 0.819934 | Eh |
Thermal correction to Gibbs Free Energy | 0.671343 | Eh |
Sum of electronic and zero-point Energies | -3633.006556 | Eh |
Sum of electronic and thermal Energies | -3632.947077 | Eh |
Sum of electronic and thermal Enthalpies | -3632.946133 | Eh |
Sum of electronic and thermal Free Energies | -3633.094724 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7333 | 1.7387 | 2.3288 | 2.9974 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-335.2139 | -292.7945 | -299.8970 | -1.2771 | 2.8285 | -2.3930 |