Title: | I1_55_SOS |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/851 |
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 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.24144297 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9638 | -0.6702 | -0.0394 | 2.0754 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-384.5577 | -399.3444 | -397.6112 | 1.3054 | 1.4748 | 1.1836 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.24144297 | Eh |
Zero-point correction | 0.516335 | Eh |
Thermal correction to Energy | 0.546751 | Eh |
Thermal correction to Enthalpy | 0.547695 | Eh |
Thermal correction to Gibbs Free Energy | 0.459930 | Eh |
Sum of electronic and zero-point Energies | -2784.725108 | Eh |
Sum of electronic and thermal Energies | -2784.694692 | Eh |
Sum of electronic and thermal Enthalpies | -2784.693748 | Eh |
Sum of electronic and thermal Free Energies | -2784.781513 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9638 | -0.6702 | -0.0394 | 2.0754 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-384.5576 | -399.3444 | -397.6113 | 1.3054 | 1.4748 | 1.1836 |