Title: | 000065158 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38672 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 20 H 26 O 4 |
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: | -1077.23156436 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0529 | -1.8910 | -4.7177 | 5.4815 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-140.7059 | -134.7487 | -156.2163 | -2.3022 | -11.4623 | -9.2928 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1077.23154243 | Eh |
Zero-point correction | 0.418650 | Eh |
Thermal correction to Energy | 0.440887 | Eh |
Thermal correction to Enthalpy | 0.441831 | Eh |
Thermal correction to Gibbs Free Energy | 0.369980 | Eh |
Sum of electronic and zero-point Energies | -1076.812892 | Eh |
Sum of electronic and thermal Energies | -1076.790655 | Eh |
Sum of electronic and thermal Enthalpies | -1076.789711 | Eh |
Sum of electronic and thermal Free Energies | -1076.861562 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0384 | 1.4976 | -4.8628 | 5.4813 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-140.6022 | -133.5581 | -158.0351 | -1.4263 | 11.6278 | 7.7469 |