Title: | b5ldeprot-cis-bab |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/307959 |
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: | -774.651166223 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9021 | -11.7720 | 3.2288 | 13.5587 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.2415 | -116.0662 | -93.6467 | -10.8054 | 9.0407 | -8.1996 |
Energy | Value | Units |
---|---|---|
SCF Done: | -774.651166223 | Eh |
Zero-point correction | 0.189353 | Eh |
Thermal correction to Energy | 0.202629 | Eh |
Thermal correction to Enthalpy | 0.203574 | Eh |
Thermal correction to Gibbs Free Energy | 0.147977 | Eh |
Sum of electronic and zero-point Energies | -774.461813 | Eh |
Sum of electronic and thermal Energies | -774.448537 | Eh |
Sum of electronic and thermal Enthalpies | -774.447593 | Eh |
Sum of electronic and thermal Free Energies | -774.503189 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9021 | -11.7720 | 3.2288 | 13.5587 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.2415 | -116.0662 | -93.6467 | -10.8054 | 9.0407 | -8.1996 |