Title: | dmf_set_Brpdpme32 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21432 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C6H18BrP2Pd |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
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: | -3621.69863176 | Eh |
X | Y | Z | Total |
---|---|---|---|
-13.4200 | 1.6898 | -0.9494 | 13.5593 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.5912 | -93.0703 | -101.0170 | 4.6571 | 0.9782 | -6.8996 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3621.69863176 | Eh |
Zero-point correction | 0.229583 | Eh |
Thermal correction to Energy | 0.247726 | Eh |
Thermal correction to Enthalpy | 0.248670 | Eh |
Thermal correction to Gibbs Free Energy | 0.181229 | Eh |
Sum of electronic and zero-point Energies | -3621.469049 | Eh |
Sum of electronic and thermal Energies | -3621.450906 | Eh |
Sum of electronic and thermal Enthalpies | -3621.449962 | Eh |
Sum of electronic and thermal Free Energies | -3621.517403 | Eh |
X | Y | Z | Total |
---|---|---|---|
-13.4200 | 1.6898 | -0.9494 | 13.5593 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.5912 | -93.0703 | -101.0170 | 4.6571 | 0.9782 | -6.8996 |