Title: | I1_66_TRIPLET |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/846 |
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: | -2785.24164119 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2113 | 0.4341 | 0.2957 | 1.3203 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-396.1641 | -395.7139 | -396.9882 | -0.8225 | 0.4971 | -1.4539 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2785.24164119 | Eh |
Zero-point correction | 0.516299 | Eh |
Thermal correction to Energy | 0.546823 | Eh |
Thermal correction to Enthalpy | 0.547767 | Eh |
Thermal correction to Gibbs Free Energy | 0.458177 | Eh |
Sum of electronic and zero-point Energies | -2784.725342 | Eh |
Sum of electronic and thermal Energies | -2784.694818 | Eh |
Sum of electronic and thermal Enthalpies | -2784.693874 | Eh |
Sum of electronic and thermal Free Energies | -2784.783465 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2115 | 0.4338 | 0.2958 | 1.3204 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-396.1640 | -395.7139 | -396.9884 | -0.8231 | 0.4970 | -1.4538 |