Title: | /L2_META S6_L2_META_HS_FREQ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254760 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Vidal, Daniel |
Formula: | C24H24Cl2FeN6O2 |
Calculation type: | Single point Structure |
Method(s): | UBLYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 6 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3577.73503457 | Eh |
Zero-point correction | 0.437632 | Eh |
Thermal correction to Energy | 0.471968 | Eh |
Thermal correction to Enthalpy | 0.472912 | Eh |
Thermal correction to Gibbs Free Energy | 0.366669 | Eh |
Sum of electronic and zero-point Energies | -3577.297402 | Eh |
Sum of electronic and thermal Energies | -3577.263067 | Eh |
Sum of electronic and thermal Enthalpies | -3577.262123 | Eh |
Sum of electronic and thermal Free Energies | -3577.368365 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5074 | 1.6258 | -5.9114 | 6.3135 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-184.5664 | -159.2061 | -197.5927 | 8.9057 | 2.6915 | 18.7138 |