Title: | 000106876 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86301 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 20 O 3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -732.109069856 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2115 | 3.0506 | 0.4689 | 3.0937 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-86.8831 | -85.8130 | -104.5652 | -3.4868 | -0.9968 | -2.2741 |
Energy | Value | Units |
---|---|---|
SCF Done: | -732.109063802 | Eh |
Zero-point correction | 0.303170 | Eh |
Thermal correction to Energy | 0.322093 | Eh |
Thermal correction to Enthalpy | 0.323037 | Eh |
Thermal correction to Gibbs Free Energy | 0.252615 | Eh |
Sum of electronic and zero-point Energies | -731.805894 | Eh |
Sum of electronic and thermal Energies | -731.786971 | Eh |
Sum of electronic and thermal Enthalpies | -731.786026 | Eh |
Sum of electronic and thermal Free Energies | -731.856449 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2678 | 3.0315 | 0.5551 | 3.0936 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.0075 | -86.0023 | -104.8192 | -3.3318 | -1.4462 | -2.1618 |