Title: | A8-H2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197421 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Yin, Fangqian |
Formula: | C13H33CrNP2 |
Calculation type: | Geometry optimization Minimum |
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: | -1339.44037817 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8358 | -0.3175 | 0.4050 | 0.9815 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.1429 | -107.8744 | -127.2590 | 0.0928 | 4.3055 | 9.6899 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1339.44037822 | Eh |
Zero-point correction | 0.442929 | Eh |
Thermal correction to Energy | 0.468548 | Eh |
Thermal correction to Enthalpy | 0.469493 | Eh |
Thermal correction to Gibbs Free Energy | 0.388781 | Eh |
Sum of electronic and zero-point Energies | -1338.997449 | Eh |
Sum of electronic and thermal Energies | -1338.971830 | Eh |
Sum of electronic and thermal Enthalpies | -1338.970886 | Eh |
Sum of electronic and thermal Free Energies | -1339.051597 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8353 | -0.3169 | 0.4051 | 0.9809 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.1449 | -107.8767 | -127.2594 | 0.0942 | 4.3060 | 9.6893 |