Title: | /vacuum/complexes izncl3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16039 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | Cl 3 I 1 Zn 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1619.44201102 | Eh |
Zero-point correction | 0.003000 | Eh |
Thermal correction to Energy | 0.011774 | Eh |
Thermal correction to Enthalpy | 0.012718 | Eh |
Thermal correction to Gibbs Free Energy | -0.035592 | Eh |
Sum of electronic and zero-point Energies | -1619.439011 | Eh |
Sum of electronic and thermal Energies | -1619.430237 | Eh |
Sum of electronic and thermal Enthalpies | -1619.429293 | Eh |
Sum of electronic and thermal Free Energies | -1619.477603 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.6237 | -0.0054 | -0.0003 | 4.6237 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-119.7071 | -106.9192 | -106.8778 | 0.0172 | -0.0115 | 0.0040 |