Title: | I1_55_Triplet |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/850 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Artigas, Albert |
Formula: | C 73 H 6 |
Calculation type: | Geometry optimization Minimum |
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: | -2785.24377038 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8098 | -0.5228 | 0.0328 | 1.8841 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-386.2580 | -398.6996 | -397.6055 | 0.8389 | 1.4749 | 1.1719 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.24377038 | Eh |
Zero-point correction | 0.516607 | Eh |
Thermal correction to Energy | 0.546987 | Eh |
Thermal correction to Enthalpy | 0.547931 | Eh |
Thermal correction to Gibbs Free Energy | 0.459413 | Eh |
Sum of electronic and zero-point Energies | -2784.727163 | Eh |
Sum of electronic and thermal Energies | -2784.696783 | Eh |
Sum of electronic and thermal Enthalpies | -2784.695839 | Eh |
Sum of electronic and thermal Free Energies | -2784.784358 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8101 | -0.5231 | 0.0327 | 1.8844 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-386.2593 | -398.6992 | -397.6050 | 0.8388 | 1.4749 | 1.1722 |