Title: | /Cluster_PBE0-D3 Me2CO |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314099 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Le, Hiep |
Formula: | C3H6O |
Calculation type: | Single point Minimum |
Method(s): | RPBE1PBE - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -192.788730717 | Eh |
Zero-point correction | 0.083675 | Eh |
Thermal correction to Energy | 0.089103 | Eh |
Thermal correction to Enthalpy | 0.090047 | Eh |
Thermal correction to Gibbs Free Energy | 0.054865 | Eh |
Sum of electronic and zero-point Energies | -192.705056 | Eh |
Sum of electronic and thermal Energies | -192.699628 | Eh |
Sum of electronic and thermal Enthalpies | -192.698684 | Eh |
Sum of electronic and thermal Free Energies | -192.733866 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -2.8590 | 0.0001 | 2.8590 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-23.6942 | -28.2462 | -23.9950 | -0.0000 | -0.0014 | -0.0001 |