Title: | H2-from-H6PtW6O24(3e_3H) |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194094 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | H9O24PtW6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.26968539 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8998 | -0.4405 | 0.7492 | 4.9762 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-439.1268 | -414.4459 | -366.0050 | 5.7026 | -11.8212 | -79.0394 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.26968539 | Eh |
Zero-point correction | 0.181581 | Eh |
Thermal correction to Energy | 0.222371 | Eh |
Thermal correction to Enthalpy | 0.223315 | Eh |
Thermal correction to Gibbs Free Energy | 0.110080 | Eh |
Sum of electronic and zero-point Energies | -2337.088104 | Eh |
Sum of electronic and thermal Energies | -2337.047315 | Eh |
Sum of electronic and thermal Enthalpies | -2337.046370 | Eh |
Sum of electronic and thermal Free Energies | -2337.159605 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8998 | -0.4405 | 0.7492 | 4.9762 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-439.1268 | -414.4459 | -366.0050 | 5.7026 | -11.8212 | -79.0394 |