Title: | dmf_pdpph32 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21347 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C36H30P2Pd |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | n,n-DiMethylFormamide |
Eps= 37.219000 | |
Eps(inf)= 2.046330 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2200.67606134 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0053 | -0.0032 | 0.1322 | 0.1323 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-212.8719 | -235.3403 | -236.3979 | -2.3753 | 0.7479 | 0.1482 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2200.67606134 | Eh |
Zero-point correction | 0.548916 | Eh |
Thermal correction to Energy | 0.584891 | Eh |
Thermal correction to Enthalpy | 0.585835 | Eh |
Thermal correction to Gibbs Free Energy | 0.471700 | Eh |
Sum of electronic and zero-point Energies | -2200.127146 | Eh |
Sum of electronic and thermal Energies | -2200.091171 | Eh |
Sum of electronic and thermal Enthalpies | -2200.090227 | Eh |
Sum of electronic and thermal Free Energies | -2200.204361 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0053 | -0.0032 | 0.1322 | 0.1323 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-212.8719 | -235.3403 | -236.3979 | -2.3753 | 0.7479 | 0.1482 |