Title: | 2_2_b |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13716 |
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: | -1362.21561370 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4842 | 0.4640 | -0.1471 | 2.5314 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.5814 | -147.6097 | -113.0702 | -3.0447 | 7.5725 | 6.1203 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1362.21561370 | Eh |
Zero-point correction | 0.438186 | Eh |
Thermal correction to Energy | 0.462583 | Eh |
Thermal correction to Enthalpy | 0.463528 | Eh |
Thermal correction to Gibbs Free Energy | 0.383726 | Eh |
Sum of electronic and zero-point Energies | -1361.777428 | Eh |
Sum of electronic and thermal Energies | -1361.753030 | Eh |
Sum of electronic and thermal Enthalpies | -1361.752086 | Eh |
Sum of electronic and thermal Free Energies | -1361.831888 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4842 | 0.4640 | -0.1471 | 2.5314 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.5814 | -147.6097 | -113.0702 | -3.0447 | 7.5725 | 6.1203 |