Title: | NaFe-1TMP_TS1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197617 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C28H62FeN3Si4Na |
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: | -2712.24344206 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1679 | -0.1066 | -1.6445 | 3.5709 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-286.1964 | -271.0871 | -270.4071 | -6.2731 | -7.9656 | -1.6520 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2712.24344206 | Eh |
Zero-point correction | 0.858071 | Eh |
Thermal correction to Energy | 0.910208 | Eh |
Thermal correction to Enthalpy | 0.911152 | Eh |
Thermal correction to Gibbs Free Energy | 0.777689 | Eh |
Sum of electronic and zero-point Energies | -2711.385371 | Eh |
Sum of electronic and thermal Energies | -2711.333234 | Eh |
Sum of electronic and thermal Enthalpies | -2711.332290 | Eh |
Sum of electronic and thermal Free Energies | -2711.465753 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1679 | -0.1066 | -1.6445 | 3.5709 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-286.1965 | -271.0871 | -270.4072 | -6.2730 | -7.9656 | -1.6520 |