Title: | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-c6h5_6311+Gd_ch2cl2_1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33063 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C10H17N |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -446.076220060 | Eh |
X | Y | Z | Total |
---|---|---|---|
21.8558 | 5.9616 | -0.4748 | 22.6592 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-20.3568 | -75.2107 | -71.4378 | -3.3279 | 4.6806 | 1.2958 |
Energy | Value | Units |
---|---|---|
SCF Done: | -446.076220060 | Eh |
Zero-point correction | 0.251692 | Eh |
Thermal correction to Energy | 0.264532 | Eh |
Thermal correction to Enthalpy | 0.265476 | Eh |
Thermal correction to Gibbs Free Energy | 0.210219 | Eh |
Sum of electronic and zero-point Energies | -445.824528 | Eh |
Sum of electronic and thermal Energies | -445.811688 | Eh |
Sum of electronic and thermal Enthalpies | -445.810744 | Eh |
Sum of electronic and thermal Free Energies | -445.866001 | Eh |
X | Y | Z | Total |
---|---|---|---|
21.8558 | 5.9616 | -0.4748 | 22.6592 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-20.3568 | -75.2107 | -71.4378 | -3.3279 | 4.6806 | 1.2958 |