Title: | /L1 S3_L1_HS_FREQ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254784 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Vidal, Daniel |
Formula: | C18H14F12FeN6O2 |
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: | -3619.61945346 | Eh |
Zero-point correction | 0.329325 | Eh |
Thermal correction to Energy | 0.367297 | Eh |
Thermal correction to Enthalpy | 0.368241 | Eh |
Thermal correction to Gibbs Free Energy | 0.251069 | Eh |
Sum of electronic and zero-point Energies | -3619.290128 | Eh |
Sum of electronic and thermal Energies | -3619.252156 | Eh |
Sum of electronic and thermal Enthalpies | -3619.251212 | Eh |
Sum of electronic and thermal Free Energies | -3619.368384 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.3174 | 0.7852 | -2.7507 | 3.1494 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-214.4071 | -152.7681 | -209.6952 | 17.9740 | 5.6095 | 25.2275 |