Title: | I2_56d_TRIPLET |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/842 |
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: | -2785.24094107 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.6563 | -1.0541 | -0.6256 | 2.9254 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-382.3919 | -399.1339 | -398.8536 | 3.3925 | 1.3466 | 0.9856 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.24094107 | Eh |
Zero-point correction | 0.517690 | Eh |
Thermal correction to Energy | 0.547026 | Eh |
Thermal correction to Enthalpy | 0.547970 | Eh |
Thermal correction to Gibbs Free Energy | 0.465343 | Eh |
Sum of electronic and zero-point Energies | -2784.723251 | Eh |
Sum of electronic and thermal Energies | -2784.693915 | Eh |
Sum of electronic and thermal Enthalpies | -2784.692971 | Eh |
Sum of electronic and thermal Free Energies | -2784.775598 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.6562 | -1.0541 | -0.6256 | 2.9254 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-382.3917 | -399.1339 | -398.8536 | 3.3926 | 1.3466 | 0.9856 |