Title: | SiW11Fe-NH2-H2O |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194787 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | H4FeNO40SiW11 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UPBE1PBE - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -6 6 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4225.16063214 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9840 | -0.8417 | -0.6719 | 3.1724 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-811.1782 | -776.5074 | -759.0486 | 7.0373 | 9.2075 | -1.1254 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4225.16063215 | Eh |
Zero-point correction | 0.197687 | Eh |
Thermal correction to Energy | 0.260077 | Eh |
Thermal correction to Enthalpy | 0.261021 | Eh |
Thermal correction to Gibbs Free Energy | 0.107624 | Eh |
Sum of electronic and zero-point Energies | -4224.962946 | Eh |
Sum of electronic and thermal Energies | -4224.900555 | Eh |
Sum of electronic and thermal Enthalpies | -4224.899611 | Eh |
Sum of electronic and thermal Free Energies | -4225.053008 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9840 | -0.8417 | -0.6720 | 3.1724 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-811.1783 | -776.5074 | -759.0486 | 7.0373 | 9.2075 | -1.1254 |