Title: | /vacuum/complexes coptf5singlete |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17520 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 1 F 5 O 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: | -732.060496547 | Eh |
Zero-point correction | 0.018796 | Eh |
Thermal correction to Energy | 0.028431 | Eh |
Thermal correction to Enthalpy | 0.029375 | Eh |
Thermal correction to Gibbs Free Energy | -0.017167 | Eh |
Sum of electronic and zero-point Energies | -732.041700 | Eh |
Sum of electronic and thermal Energies | -732.032066 | Eh |
Sum of electronic and thermal Enthalpies | -732.031122 | Eh |
Sum of electronic and thermal Free Energies | -732.077664 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.0456 | 0.0016 | 0.0010 | 5.0456 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.5239 | -75.1490 | -75.1271 | -0.0007 | 0.0025 | 0.0001 |