Title: | Fe(tpena)(NCS)-sextet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27241 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | C23H24FeN6O2S |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 6 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1891.72026188 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.1449 | -17.3395 | 7.7121 | 19.6622 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-132.3408 | -264.7720 | -188.1760 | 9.8244 | -29.3627 | 25.9665 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1891.72026188 | Eh |
Zero-point correction | 0.454490 | Eh |
Thermal correction to Energy | 0.483242 | Eh |
Thermal correction to Enthalpy | 0.484187 | Eh |
Thermal correction to Gibbs Free Energy | 0.392563 | Eh |
Sum of electronic and zero-point Energies | -1891.265772 | Eh |
Sum of electronic and thermal Energies | -1891.237019 | Eh |
Sum of electronic and thermal Enthalpies | -1891.236075 | Eh |
Sum of electronic and thermal Free Energies | -1891.327699 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.1449 | -17.3395 | 7.7121 | 19.6622 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-132.3408 | -264.7720 | -188.1760 | 9.8244 | -29.3627 | 25.9665 |