Title: | TS1a_Int2a |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21900 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Escofet, Imma |
Formula: | C19H23AuP |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 - Grimme-D3 |
Temperature | 298.150 298.150 K |
Pressure | 1.00000 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1214.17713884 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0672 | 2.9767 | -3.8227 | 4.9611 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-86.0763 | -116.3179 | -121.6545 | 0.0010 | 13.4147 | 3.9789 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1214.17713884 | Eh |
Zero-point correction | 0.358522 | Eh |
Thermal correction to Energy | 0.382707 | Eh |
Thermal correction to Enthalpy | 0.383651 | Eh |
Thermal correction to Gibbs Free Energy | 0.300759 | Eh |
Sum of electronic and zero-point Energies | -1213.818616 | Eh |
Sum of electronic and thermal Energies | -1213.794432 | Eh |
Sum of electronic and thermal Enthalpies | -1213.793488 | Eh |
Sum of electronic and thermal Free Energies | -1213.876380 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0672 | 2.9767 | -3.8227 | 4.9611 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-86.0763 | -116.3179 | -121.6545 | 0.0011 | 13.4147 | 3.9789 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1214.17912493 | Eh |
Zero-point correction | 0.359417 | Eh |
Thermal correction to Energy | 0.383357 | Eh |
Thermal correction to Enthalpy | 0.384301 | Eh |
Thermal correction to Gibbs Free Energy | 0.301562 | Eh |
Sum of electronic and zero-point Energies | -1213.819708 | Eh |
Sum of electronic and thermal Energies | -1213.795768 | Eh |
Sum of electronic and thermal Enthalpies | -1213.794824 | Eh |
Sum of electronic and thermal Free Energies | -1213.877563 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8765 | 3.7828 | -3.2826 | 5.3485 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.8980 | -114.6557 | -123.3401 | -2.1906 | 6.2083 | 3.4610 |