Title: | TS2_56f_TRIPLET |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/822 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Artigas, Albert |
Formula: | C 73 H 6 |
Calculation type: | Geometry optimization TS |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.24870535 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.2146 | -0.7478 | 0.4179 | 4.3008 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-373.9999 | -398.9708 | -400.0849 | 3.9930 | -1.3312 | 0.1017 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.24870535 | Eh |
Zero-point correction | 0.518828 | Eh |
Thermal correction to Energy | 0.546946 | Eh |
Thermal correction to Enthalpy | 0.547890 | Eh |
Thermal correction to Gibbs Free Energy | 0.468621 | Eh |
Sum of electronic and zero-point Energies | -2784.729877 | Eh |
Sum of electronic and thermal Energies | -2784.701760 | Eh |
Sum of electronic and thermal Enthalpies | -2784.700816 | Eh |
Sum of electronic and thermal Free Energies | -2784.780085 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.2146 | -0.7479 | 0.4179 | 4.3008 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-373.9999 | -398.9707 | -400.0849 | 3.9928 | -1.3312 | 0.1018 |