Title: | I1_56d_SOS |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/849 |
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: | -2785.23964694 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1610 | -0.4536 | -0.2527 | 0.5437 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-397.5461 | -395.6376 | -395.1854 | 2.0824 | 1.2306 | 0.0229 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.23964694 | Eh |
Zero-point correction | 0.515901 | Eh |
Thermal correction to Energy | 0.546415 | Eh |
Thermal correction to Enthalpy | 0.547359 | Eh |
Thermal correction to Gibbs Free Energy | 0.459323 | Eh |
Sum of electronic and zero-point Energies | -2784.723746 | Eh |
Sum of electronic and thermal Energies | -2784.693232 | Eh |
Sum of electronic and thermal Enthalpies | -2784.692288 | Eh |
Sum of electronic and thermal Free Energies | -2784.780324 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1612 | -0.4535 | -0.2525 | 0.5435 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-397.5459 | -395.6379 | -395.1854 | 2.0825 | 1.2309 | 0.0229 |