Title: | b5ldeprot-cis-aab |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/307962 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Cambeiro, Xacobe |
Formula: | C11H10F2O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UPBE1PBE - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 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: | -774.661771410 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.9001 | 10.6559 | -2.8135 | 15.5009 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.7547 | -130.7754 | -90.8365 | 25.2029 | -2.5116 | 3.7953 |
Energy | Value | Units |
---|---|---|
SCF Done: | -774.661771410 | Eh |
Zero-point correction | 0.188806 | Eh |
Thermal correction to Energy | 0.202359 | Eh |
Thermal correction to Enthalpy | 0.203303 | Eh |
Thermal correction to Gibbs Free Energy | 0.145943 | Eh |
Sum of electronic and zero-point Energies | -774.472966 | Eh |
Sum of electronic and thermal Energies | -774.459413 | Eh |
Sum of electronic and thermal Enthalpies | -774.458468 | Eh |
Sum of electronic and thermal Free Energies | -774.515829 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.9001 | 10.6559 | -2.8135 | 15.5009 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.7547 | -130.7754 | -90.8365 | 25.2029 | -2.5116 | 3.7953 |