Title: | /L1 S2_L1_LS_FREQ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254785 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Vidal, Daniel |
Formula: | C18H26FeN6O2 |
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: | -2434.05403460 | Eh |
Zero-point correction | 0.422266 | Eh |
Thermal correction to Energy | 0.450503 | Eh |
Thermal correction to Enthalpy | 0.451447 | Eh |
Thermal correction to Gibbs Free Energy | 0.363259 | Eh |
Sum of electronic and zero-point Energies | -2433.631769 | Eh |
Sum of electronic and thermal Energies | -2433.603531 | Eh |
Sum of electronic and thermal Enthalpies | -2433.602587 | Eh |
Sum of electronic and thermal Free Energies | -2433.690776 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0056 | 0.7849 | -3.0689 | 3.3234 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-136.8672 | -106.5102 | -131.5657 | 13.8948 | 5.9089 | 17.6565 |