Title: | /L2_META S2_L2_META_HS_FREQ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254768 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Vidal, Daniel |
Formula: | C26H30FeN6O2 |
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: | -2739.28060398 | Eh |
Zero-point correction | 0.508864 | Eh |
Thermal correction to Energy | 0.544498 | Eh |
Thermal correction to Enthalpy | 0.545442 | Eh |
Thermal correction to Gibbs Free Energy | 0.436688 | Eh |
Sum of electronic and zero-point Energies | -2738.771740 | Eh |
Sum of electronic and thermal Energies | -2738.736106 | Eh |
Sum of electronic and thermal Enthalpies | -2738.735162 | Eh |
Sum of electronic and thermal Free Energies | -2738.843916 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6080 | 0.8174 | -2.5383 | 3.1140 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-150.9166 | -150.0393 | -178.5362 | 10.3791 | 2.9366 | 15.9941 |