Title: | /Davies_Me Davies_Me_fragmentation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216549 |
Program: | Gaussian 09 AM64L-G09RevD.01 |
Author: | Guo, Wentao |
Formula: | C19H23BrO11Rh2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4356.02467828 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2895 | 3.3448 | 1.6646 | 3.7473 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-241.6146 | -217.4972 | -213.6368 | -8.5059 | 3.6482 | 2.6501 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4356.02467828 | Eh |
Zero-point correction | 0.409194 | Eh |
Thermal correction to Energy | 0.448928 | Eh |
Thermal correction to Enthalpy | 0.449872 | Eh |
Thermal correction to Gibbs Free Energy | 0.330148 | Eh |
Sum of electronic and zero-point Energies | -4355.615485 | Eh |
Sum of electronic and thermal Energies | -4355.575751 | Eh |
Sum of electronic and thermal Enthalpies | -4355.574807 | Eh |
Sum of electronic and thermal Free Energies | -4355.694530 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2895 | 3.3448 | 1.6646 | 3.7473 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-241.6146 | -217.4972 | -213.6368 | -8.5059 | 3.6482 | 2.6501 |