Title: | 2_6_b |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13715 |
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 6 |
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: | -1362.23487349 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4489 | 0.8855 | -0.2202 | 2.6134 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.3169 | -149.7074 | -111.9175 | -7.4996 | 10.5248 | -21.7185 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1362.23487349 | Eh |
Zero-point correction | 0.436125 | Eh |
Thermal correction to Energy | 0.461223 | Eh |
Thermal correction to Enthalpy | 0.462167 | Eh |
Thermal correction to Gibbs Free Energy | 0.378608 | Eh |
Sum of electronic and zero-point Energies | -1361.798748 | Eh |
Sum of electronic and thermal Energies | -1361.773651 | Eh |
Sum of electronic and thermal Enthalpies | -1361.772706 | Eh |
Sum of electronic and thermal Free Energies | -1361.856266 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4489 | 0.8855 | -0.2202 | 2.6134 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.3169 | -149.7074 | -111.9175 | -7.4996 | 10.5248 | -21.7185 |