Title: | dmf_set_Brpdph3cis |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21433 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H3BrPPd |
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: | -3042.55962898 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.0271 | 3.4525 | -0.3041 | 9.6696 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.3109 | -49.5785 | -51.1486 | -3.3629 | 1.9573 | -4.5862 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3042.55962898 | Eh |
Zero-point correction | 0.027531 | Eh |
Thermal correction to Energy | 0.032835 | Eh |
Thermal correction to Enthalpy | 0.033779 | Eh |
Thermal correction to Gibbs Free Energy | -0.005028 | Eh |
Sum of electronic and zero-point Energies | -3042.532098 | Eh |
Sum of electronic and thermal Energies | -3042.526794 | Eh |
Sum of electronic and thermal Enthalpies | -3042.525850 | Eh |
Sum of electronic and thermal Free Energies | -3042.564657 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.0271 | 3.4525 | -0.3041 | 9.6696 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.3109 | -49.5785 | -51.1486 | -3.3629 | 1.9573 | -4.5862 |