Title: | NaFe-2TMP-partial-diss_TS4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197607 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C31H62FeN3Si2Na |
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: | -2247.42664090 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.9011 | -3.3324 | -0.0142 | 6.7770 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-273.3836 | -257.8466 | -268.0222 | 7.1395 | 0.2854 | -7.3300 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2247.42664090 | Eh |
Zero-point correction | 0.883384 | Eh |
Thermal correction to Energy | 0.932889 | Eh |
Thermal correction to Enthalpy | 0.933833 | Eh |
Thermal correction to Gibbs Free Energy | 0.801932 | Eh |
Sum of electronic and zero-point Energies | -2246.543257 | Eh |
Sum of electronic and thermal Energies | -2246.493752 | Eh |
Sum of electronic and thermal Enthalpies | -2246.492808 | Eh |
Sum of electronic and thermal Free Energies | -2246.624709 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.9011 | -3.3324 | -0.0142 | 6.7770 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-273.3836 | -257.8466 | -268.0222 | 7.1395 | 0.2854 | -7.3300 |