Title: | PRODUCT_56d_TRIPLET |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/836 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Artigas, Albert |
Formula: | C 73 H 6 |
Calculation type: | Single point 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: | -2785.25268520 | Eh |
Zero-point correction | 0.520766 | Eh |
Thermal correction to Energy | 0.548812 | Eh |
Thermal correction to Enthalpy | 0.549756 | Eh |
Thermal correction to Gibbs Free Energy | 0.471122 | Eh |
Sum of electronic and zero-point Energies | -2784.731919 | Eh |
Sum of electronic and thermal Energies | -2784.703873 | Eh |
Sum of electronic and thermal Enthalpies | -2784.702929 | Eh |
Sum of electronic and thermal Free Energies | -2784.781563 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0169 | -0.8632 | -0.3010 | 3.1524 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-382.4177 | -399.7980 | -398.7423 | 3.7273 | 0.2944 | 0.8831 |