Title: | 2_2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13762 |
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 2 |
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: | -1362.24805681 | Eh |
X | Y | Z | Total |
---|---|---|---|
15.9168 | 10.0557 | -0.9699 | 18.8521 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.7016 | -79.9428 | -103.1797 | 10.7451 | 4.8881 | -5.7275 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1362.24805681 | Eh |
Zero-point correction | 0.443704 | Eh |
Thermal correction to Energy | 0.466981 | Eh |
Thermal correction to Enthalpy | 0.467925 | Eh |
Thermal correction to Gibbs Free Energy | 0.391090 | Eh |
Sum of electronic and zero-point Energies | -1361.804352 | Eh |
Sum of electronic and thermal Energies | -1361.781076 | Eh |
Sum of electronic and thermal Enthalpies | -1361.780132 | Eh |
Sum of electronic and thermal Free Energies | -1361.856966 | Eh |
X | Y | Z | Total |
---|---|---|---|
15.9168 | 10.0557 | -0.9699 | 18.8521 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.7016 | -79.9428 | -103.1797 | 10.7451 | 4.8881 | -5.7275 |