Title: | M-TS0-2-H2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197461 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Yin, Fangqian |
Formula: | C15H35CrNP2 |
Calculation type: | Geometry optimization TS |
Method(s): | UM06L |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 4 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | MethylCycloHexane |
Eps= 2.024000 | |
Eps(inf)= 2.025214 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1416.82060873 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0576 | 1.2421 | -1.0323 | 1.6161 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.1316 | -122.5069 | -134.5098 | -3.4306 | 6.7691 | 4.6688 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1416.82060875 | Eh |
Zero-point correction | 0.477590 | Eh |
Thermal correction to Energy | 0.502568 | Eh |
Thermal correction to Enthalpy | 0.503512 | Eh |
Thermal correction to Gibbs Free Energy | 0.423941 | Eh |
Sum of electronic and zero-point Energies | -1416.343019 | Eh |
Sum of electronic and thermal Energies | -1416.318041 | Eh |
Sum of electronic and thermal Enthalpies | -1416.317097 | Eh |
Sum of electronic and thermal Free Energies | -1416.396668 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0568 | 1.2415 | -1.0324 | 1.6157 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.1292 | -122.5034 | -134.5092 | -3.4314 | 6.7680 | 4.6698 |