Title: | /L2_META S3_L2_META_HS_FREQ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254766 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Vidal, Daniel |
Formula: | C26H24F6FeN6O2 |
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: | -3332.08698160 | Eh |
Zero-point correction | 0.464502 | Eh |
Thermal correction to Energy | 0.503965 | Eh |
Thermal correction to Enthalpy | 0.504909 | Eh |
Thermal correction to Gibbs Free Energy | 0.383953 | Eh |
Sum of electronic and zero-point Energies | -3331.622480 | Eh |
Sum of electronic and thermal Energies | -3331.583017 | Eh |
Sum of electronic and thermal Enthalpies | -3331.582072 | Eh |
Sum of electronic and thermal Free Energies | -3331.703029 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4679 | 2.2025 | -8.0356 | 8.4603 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-221.2759 | -176.2867 | -222.7134 | 6.4408 | 1.9752 | 21.0352 |