Title: | 000117583 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89441 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 17 H 30 N 2 O 6 |
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: | -1225.11900664 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7964 | -3.2064 | -0.1341 | 3.3065 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-148.2961 | -143.7946 | -161.7868 | -0.6520 | -4.2800 | -0.1876 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1225.11899081 | Eh |
Zero-point correction | 0.467412 | Eh |
Thermal correction to Energy | 0.493776 | Eh |
Thermal correction to Enthalpy | 0.494720 | Eh |
Thermal correction to Gibbs Free Energy | 0.410093 | Eh |
Sum of electronic and zero-point Energies | -1224.651578 | Eh |
Sum of electronic and thermal Energies | -1224.625215 | Eh |
Sum of electronic and thermal Enthalpies | -1224.624271 | Eh |
Sum of electronic and thermal Free Energies | -1224.708898 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.0481 | -1.2804 | 0.0873 | 3.3072 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-144.9574 | -150.8286 | -157.8648 | -3.2815 | -2.5423 | -7.0158 |