Title: | /631Gd/M06L TS3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321637 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Wang-Yeuk, Kong |
Formula: | C9H9 |
Calculation type: | Geometry optimization TS |
Method(s): | RM06L |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | CS | NOp | 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -347.979706030 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6573 | -0.0171 | 0.0000 | 0.6575 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-40.2642 | -34.5149 | -42.7496 | 2.1733 | -0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -347.979706030 | Eh |
Zero-point correction | 0.150839 | Eh |
Thermal correction to Energy | 0.156688 | Eh |
Thermal correction to Enthalpy | 0.157632 | Eh |
Thermal correction to Gibbs Free Energy | 0.121271 | Eh |
Sum of electronic and zero-point Energies | -347.828867 | Eh |
Sum of electronic and thermal Energies | -347.823018 | Eh |
Sum of electronic and thermal Enthalpies | -347.822074 | Eh |
Sum of electronic and thermal Free Energies | -347.858435 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6573 | -0.0171 | -0.0000 | 0.6575 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-40.2642 | -34.5149 | -42.7496 | 2.1733 | 0.0000 | 0.0000 |