Title: | M2_-H2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197466 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Yin, Fangqian |
Formula: | C15H35CrNP2 |
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: | -1416.85682310 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0042 | -0.7682 | 1.3989 | 1.5959 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.2984 | -125.9412 | -133.0087 | 1.5590 | 3.0468 | 12.7904 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1416.85682316 | Eh |
Zero-point correction | 0.480098 | Eh |
Thermal correction to Energy | 0.506364 | Eh |
Thermal correction to Enthalpy | 0.507309 | Eh |
Thermal correction to Gibbs Free Energy | 0.424044 | Eh |
Sum of electronic and zero-point Energies | -1416.376725 | Eh |
Sum of electronic and thermal Energies | -1416.350459 | Eh |
Sum of electronic and thermal Enthalpies | -1416.349515 | Eh |
Sum of electronic and thermal Free Energies | -1416.432779 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0062 | -0.7669 | 1.3989 | 1.5953 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.2960 | -125.9399 | -133.0062 | 1.5576 | 3.0486 | 12.7902 |