Title: | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-nch33_6311+Gd_ch2cl2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33080 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C7H21N2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -388.868816179 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4150 | 0.6681 | 0.1392 | 1.5710 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.3057 | -75.5781 | -76.9212 | 1.1227 | 0.4848 | -0.1175 |
Energy | Value | Units |
---|---|---|
SCF Done: | -388.868816179 | Eh |
Zero-point correction | 0.282445 | Eh |
Thermal correction to Energy | 0.295577 | Eh |
Thermal correction to Enthalpy | 0.296521 | Eh |
Thermal correction to Gibbs Free Energy | 0.240276 | Eh |
Sum of electronic and zero-point Energies | -388.586372 | Eh |
Sum of electronic and thermal Energies | -388.573239 | Eh |
Sum of electronic and thermal Enthalpies | -388.572295 | Eh |
Sum of electronic and thermal Free Energies | -388.628541 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4150 | 0.6681 | 0.1392 | 1.5710 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.3057 | -75.5781 | -76.9212 | 1.1227 | 0.4848 | -0.1175 |