Title: | C68_TRIPLET |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/853 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Artigas, Albert |
Formula: | C 68 |
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: | -2591.11753126 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4410 | 0.0002 | 0.2245 | 0.4949 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-369.1777 | -365.9244 | -368.3710 | -0.0012 | -1.4986 | 0.0003 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2591.11753126 | Eh |
Zero-point correction | 0.423138 | Eh |
Thermal correction to Energy | 0.447235 | Eh |
Thermal correction to Enthalpy | 0.448179 | Eh |
Thermal correction to Gibbs Free Energy | 0.376752 | Eh |
Sum of electronic and zero-point Energies | -2590.694393 | Eh |
Sum of electronic and thermal Energies | -2590.670297 | Eh |
Sum of electronic and thermal Enthalpies | -2590.669352 | Eh |
Sum of electronic and thermal Free Energies | -2590.740779 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4410 | -0.0001 | 0.2246 | 0.4949 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-369.1777 | -365.9244 | -368.3713 | -0.0011 | -1.4984 | 0.0004 |