Title: | A6-H2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197415 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Yin, Fangqian |
Formula: | C15H37CrNP2 |
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: | -1418.04100491 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.1200 | -0.5384 | -1.2617 | 2.5251 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.1933 | -124.7886 | -132.2414 | 2.3347 | 6.5234 | 4.7446 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1418.04100491 | Eh |
Zero-point correction | 0.496775 | Eh |
Thermal correction to Energy | 0.525534 | Eh |
Thermal correction to Enthalpy | 0.526478 | Eh |
Thermal correction to Gibbs Free Energy | 0.438377 | Eh |
Sum of electronic and zero-point Energies | -1417.544230 | Eh |
Sum of electronic and thermal Energies | -1417.515471 | Eh |
Sum of electronic and thermal Enthalpies | -1417.514527 | Eh |
Sum of electronic and thermal Free Energies | -1417.602628 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.1199 | -0.5384 | -1.2619 | 2.5251 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.1923 | -124.7877 | -132.2411 | 2.3340 | 6.5234 | 4.7446 |