Title: | 3_4 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13760 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 21 H 24 Fe 1 N 5 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 4 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1362.25083205 | Eh |
X | Y | Z | Total |
---|---|---|---|
15.4319 | 8.8489 | 1.9012 | 17.8903 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-133.6144 | -82.6518 | -107.1566 | 11.0706 | 3.1968 | -1.6757 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1362.25083205 | Eh |
Zero-point correction | 0.440210 | Eh |
Thermal correction to Energy | 0.463454 | Eh |
Thermal correction to Enthalpy | 0.464399 | Eh |
Thermal correction to Gibbs Free Energy | 0.387463 | Eh |
Sum of electronic and zero-point Energies | -1361.810622 | Eh |
Sum of electronic and thermal Energies | -1361.787378 | Eh |
Sum of electronic and thermal Enthalpies | -1361.786434 | Eh |
Sum of electronic and thermal Free Energies | -1361.863369 | Eh |
X | Y | Z | Total |
---|---|---|---|
15.4319 | 8.8489 | 1.9012 | 17.8903 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-133.6144 | -82.6518 | -107.1566 | 11.0706 | 3.1968 | -1.6757 |