Title: | /vacuum/complexes heptf5singlete |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16549 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | F 5 He 1 Pt 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -621.588293642 | Eh |
Zero-point correction | 0.010065 | Eh |
Thermal correction to Energy | 0.020276 | Eh |
Thermal correction to Enthalpy | 0.021220 | Eh |
Thermal correction to Gibbs Free Energy | -0.027648 | Eh |
Sum of electronic and zero-point Energies | -621.578228 | Eh |
Sum of electronic and thermal Energies | -621.568017 | Eh |
Sum of electronic and thermal Enthalpies | -621.567073 | Eh |
Sum of electronic and thermal Free Energies | -621.615941 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0003 | 0.0043 | -1.8436 | 1.8436 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.2690 | -66.2691 | -52.3978 | 0.0001 | 0.0230 | -0.0050 |