Title: | bsty-ac |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308063 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Cambeiro, Xacobe |
Formula: | C9H9F2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UPBE1PBE - 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 | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -547.480806757 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2195 | 0.4596 | 3.0202 | 3.0629 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.8365 | -58.3700 | -67.3231 | 2.5981 | 10.4489 | 2.7320 |
Energy | Value | Units |
---|---|---|
SCF Done: | -547.480806757 | Eh |
Zero-point correction | 0.157814 | Eh |
Thermal correction to Energy | 0.167582 | Eh |
Thermal correction to Enthalpy | 0.168526 | Eh |
Thermal correction to Gibbs Free Energy | 0.120466 | Eh |
Sum of electronic and zero-point Energies | -547.322992 | Eh |
Sum of electronic and thermal Energies | -547.313225 | Eh |
Sum of electronic and thermal Enthalpies | -547.312281 | Eh |
Sum of electronic and thermal Free Energies | -547.360341 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2195 | 0.4596 | 3.0202 | 3.0629 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.8365 | -58.3700 | -67.3231 | 2.5981 | 10.4489 | 2.7320 |