Title: | /vacuum/complexes shircoph32 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17154 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 1 H 7 Ir 1 O 1 P 2 S 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1302.93030555 | Eh |
Zero-point correction | 0.074800 | Eh |
Thermal correction to Energy | 0.086116 | Eh |
Thermal correction to Enthalpy | 0.087060 | Eh |
Thermal correction to Gibbs Free Energy | 0.034935 | Eh |
Sum of electronic and zero-point Energies | -1302.855505 | Eh |
Sum of electronic and thermal Energies | -1302.844190 | Eh |
Sum of electronic and thermal Enthalpies | -1302.843246 | Eh |
Sum of electronic and thermal Free Energies | -1302.895370 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7749 | 0.8010 | 0.1473 | 1.1242 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.6716 | -91.7577 | -81.1419 | -6.2267 | 0.4999 | -0.7316 |