Title: | /R_PhBpin mNH2-PhBpin |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43325 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Jover Modrego, Jesús |
Formula: | C8H10BNO2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | n,n-DiMethylFormamide |
Eps= 37.219000 | |
Eps(inf)= 2.046330 |
Energy | Value | Units |
---|---|---|
SCF Done: | -541.045786491 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9374 | 1.3399 | 0.5282 | 2.4141 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.6073 | -49.8828 | -58.4798 | -3.3851 | 6.2691 | -11.2873 |
Energy | Value | Units |
---|---|---|
SCF Done: | -541.045786491 | Eh |
Zero-point correction | 0.178470 | Eh |
Thermal correction to Energy | 0.189011 | Eh |
Thermal correction to Enthalpy | 0.189955 | Eh |
Thermal correction to Gibbs Free Energy | 0.141166 | Eh |
Sum of electronic and zero-point Energies | -540.867316 | Eh |
Sum of electronic and thermal Energies | -540.856776 | Eh |
Sum of electronic and thermal Enthalpies | -540.855832 | Eh |
Sum of electronic and thermal Free Energies | -540.904621 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9374 | 1.3399 | 0.5282 | 2.4141 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.6073 | -49.8828 | -58.4798 | -3.3851 | 6.2691 | -11.2873 |