Title: | TS1_66_TRIPLET |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/826 |
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: | -2785.21305952 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.4331 | 0.0412 | -0.0338 | 6.4333 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-366.1773 | -400.4443 | -400.4652 | 3.8419 | 2.0072 | -1.3740 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.21305952 | Eh |
Zero-point correction | 0.516093 | Eh |
Thermal correction to Energy | 0.545272 | Eh |
Thermal correction to Enthalpy | 0.546217 | Eh |
Thermal correction to Gibbs Free Energy | 0.463748 | Eh |
Sum of electronic and zero-point Energies | -2784.696967 | Eh |
Sum of electronic and thermal Energies | -2784.667787 | Eh |
Sum of electronic and thermal Enthalpies | -2784.666843 | Eh |
Sum of electronic and thermal Free Energies | -2784.749311 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.4331 | 0.0412 | -0.0337 | 6.4334 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-366.1773 | -400.4442 | -400.4652 | 3.8420 | 2.0073 | -1.3740 |