Title: | NaFe-Tol-TS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197589 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C34H62FeN3Na |
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: | -1782.65185026 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6133 | 2.8357 | -2.2599 | 5.1190 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-265.6985 | -253.4355 | -263.2710 | 9.7529 | -9.0419 | -0.3802 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1782.65185026 | Eh |
Zero-point correction | 0.913105 | Eh |
Thermal correction to Energy | 0.958235 | Eh |
Thermal correction to Enthalpy | 0.959179 | Eh |
Thermal correction to Gibbs Free Energy | 0.836321 | Eh |
Sum of electronic and zero-point Energies | -1781.738745 | Eh |
Sum of electronic and thermal Energies | -1781.693615 | Eh |
Sum of electronic and thermal Enthalpies | -1781.692671 | Eh |
Sum of electronic and thermal Free Energies | -1781.815529 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6133 | 2.8357 | -2.2598 | 5.1190 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-265.6985 | -253.4355 | -263.2710 | 9.7529 | -9.0419 | -0.3802 |