Title: | /vacuum/complexes ch3-k |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17596 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 1 H 3 K 1 |
Calculation type: | Single point TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C3V | NOp | 6 |
Energy | Value | Units |
---|---|---|
SCF Done: | -68.1938803646 | Eh |
Zero-point correction | 0.032169 | Eh |
Thermal correction to Energy | 0.036152 | Eh |
Thermal correction to Enthalpy | 0.037096 | Eh |
Thermal correction to Gibbs Free Energy | 0.008046 | Eh |
Sum of electronic and zero-point Energies | -68.161711 | Eh |
Sum of electronic and thermal Energies | -68.157728 | Eh |
Sum of electronic and thermal Enthalpies | -68.156784 | Eh |
Sum of electronic and thermal Free Energies | -68.185835 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 7.3933 | 7.3933 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-21.7798 | -21.7798 | -26.7987 | 0.0000 | 0.0000 | 0.0000 |