Title: | /Extra_Calculations/TS_PM6 TS_PM6 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8200 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 58 H 66 Al 2 N 2 O 10 |
Calculation type: | Geometry optimization TS |
Method(s): | RPM6 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -0.965854689420 | Eh |
X | Y | Z | Total |
---|---|---|---|
11.4882 | 15.9003 | 15.5133 | 25.0092 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
Energy | Value | Units |
---|---|---|
SCF Done: | -0.965854689372 | Eh |
Zero-point correction | 1.046773 | Eh |
Thermal correction to Energy | 1.119136 | Eh |
Thermal correction to Enthalpy | 1.120080 | Eh |
Thermal correction to Gibbs Free Energy | 0.937821 | Eh |
Sum of electronic and zero-point Energies | 0.080918 | Eh |
Sum of electronic and thermal Energies | 0.153281 | Eh |
Sum of electronic and thermal Enthalpies | 0.154225 | Eh |
Sum of electronic and thermal Free Energies | -0.028033 | Eh |
X | Y | Z | Total |
---|---|---|---|
11.4882 | 15.9003 | 15.5133 | 25.0092 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|