Title: | /L2_META S8_L2_META_LS_FREQ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254755 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Vidal, Daniel |
Formula: | C24H28FeN8O2 |
Calculation type: | Single point Structure |
Method(s): | UBLYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2771.29087166 | Eh |
Zero-point correction | 0.491531 | Eh |
Thermal correction to Energy | 0.524874 | Eh |
Thermal correction to Enthalpy | 0.525819 | Eh |
Thermal correction to Gibbs Free Energy | 0.426678 | Eh |
Sum of electronic and zero-point Energies | -2770.799341 | Eh |
Sum of electronic and thermal Energies | -2770.765997 | Eh |
Sum of electronic and thermal Enthalpies | -2770.765053 | Eh |
Sum of electronic and thermal Free Energies | -2770.864193 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.1776 | 0.1648 | -0.1888 | 1.2040 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.8693 | -159.1445 | -155.6937 | 11.8009 | 5.4383 | 8.8745 |